PubChemLite - 1,8-naphthyridin-2(1h)-one, 1-[(3-chloro-2-thienyl)amino]-3-(1,1-dioxido-4h-1,2,4-benzothiadiazin-3-yl)-4-hydroxy- (C19H12ClN5O4S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)NC(=NS2(=O)=O)C3=C(C4=C(N=CC=C4)N(C3=O)NC5=C(C=CS5)Cl)O

InChI

InChI=1S/C19H12ClN5O4S2/c20-11-7-9-30-18(11)23-25-17-10(4-3-8-21-17)15(26)14(19(25)27)16-22-12-5-1-2-6-13(12)31(28,29)24-16/h1-9,23,26H,(H,22,24)

InChIKey

AIXONXORTJTPKZ-UHFFFAOYSA-N

Compound name

1-[(3-chlorothiophen-2-yl)amino]-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1,8-naphthyridin-2-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	474.00920	197.6
[M+Na]+	495.99114	212.0
[M-H]-	471.99464	203.1
[M+NH4]+	491.03574	206.6
[M+K]+	511.96508	202.6
[M+H-H2O]+	455.99918	191.0
[M+HCOO]-	518.00012	201.8
[M+CH3COO]-	532.01577	206.5
[M+Na-2H]-	493.97659	203.1
[M]+	473.00137	204.7
[M]-	473.00247	204.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.00920

197.6

[M+Na]+

495.99114

212.0

[M-H]-

471.99464

203.1

[M+NH4]+

491.03574

206.6

[M+K]+

511.96508

202.6

[M+H-H2O]+

455.99918

191.0

[M+HCOO]-

518.00012

201.8

[M+CH3COO]-

532.01577

206.5

[M+Na-2H]-

493.97659

203.1

[M]+

473.00137

204.7

[M]-

473.00247

204.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1,8-naphthyridin-2(1h)-one, 1-[(3-chloro-2-thienyl)amino]-3-(1,1-dioxido-4h-1,2,4-benzothiadiazin-3-yl)-4-hydroxy-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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