PubChemLite - 1,8-naphthyridin-2(1h)-one, 1-[(4-bromophenyl)amino]-3-(1,1-dioxido-4h-1,2,4-benzothiadiazin-3-yl)-4-hydroxy- (C21H14BrN5O4S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)NC(=NS2(=O)=O)C3=C(C4=C(N=CC=C4)N(C3=O)NC5=CC=C(C=C5)Br)O

InChI

InChI=1S/C21H14BrN5O4S/c22-12-7-9-13(10-8-12)25-27-20-14(4-3-11-23-20)18(28)17(21(27)29)19-24-15-5-1-2-6-16(15)32(30,31)26-19/h1-11,25,28H,(H,24,26)

InChIKey

PVSPHVDJDCRYLL-UHFFFAOYSA-N

Compound name

1-(4-bromoanilino)-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]+	512.00228	193.8
[M+Na]+	533.98422	206.9
[M-H]-	509.98772	200.7
[M+NH4]+	529.02882	201.7
[M+K]+	549.95816	192.5
[M+H-H2O]+	493.99226	190.5
[M+HCOO]-	555.99320	202.3
[M+CH3COO]-	570.00885	203.4
[M+Na-2H]-	531.96967	202.6
[M]+	510.99445	213.8
[M]-	510.99555	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.00228

193.8

[M+Na]+

533.98422

206.9

[M-H]-

509.98772

200.7

[M+NH4]+

529.02882

201.7

[M+K]+

549.95816

192.5

[M+H-H2O]+

493.99226

190.5

[M+HCOO]-

555.99320

202.3

[M+CH3COO]-

570.00885

203.4

[M+Na-2H]-

531.96967

202.6

[M]+

510.99445

213.8

[M]-

510.99555

213.8

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-[(4-bromophenyl)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

Patent stripe