PubChemLite - 1,8-naphthyridin-2(1h)-one, 3-(1,1-dioxido-4h-1,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(5-thiazolylamino)- (C18H12N6O4S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H12N6O4S2/c25-15-10-4-3-7-20-17(10)24(22-13-8-19-9-29-13)18(26)14(15)16-21-11-5-1-2-6-12(11)30(27,28)23-16/h1-9,22,25H,(H,21,23)

InChIKey

LEQRUNSRKBCHJK-UHFFFAOYSA-N

Compound name

3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(1,3-thiazol-5-ylamino)-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]+	441.04341	192.6
[M+Na]+	463.02535	206.5
[M-H]-	439.02885	196.8
[M+NH4]+	458.06995	200.4
[M+K]+	478.99929	197.1
[M+H-H2O]+	423.03339	185.1
[M+HCOO]-	485.03433	200.4
[M+CH3COO]-	499.04998	201.2
[M+Na-2H]-	461.01080	199.2
[M]+	440.03558	197.3
[M]-	440.03668	197.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.04341

192.6

[M+Na]+

463.02535

206.5

[M-H]-

439.02885

196.8

[M+NH4]+

458.06995

200.4

[M+K]+

478.99929

197.1

[M+H-H2O]+

423.03339

185.1

[M+HCOO]-

485.03433

200.4

[M+CH3COO]-

499.04998

201.2

[M+Na-2H]-

461.01080

199.2

[M]+

440.03558

197.3

[M]-

440.03668

197.3

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, 3-(1,1-dioxido-4h-1,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(5-thiazolylamino)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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