PubChemLite - 16249-87-9 (C27H16N2O7S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(C=C1)N=C(S2)C3=CC4=C(C=C3)N=C(C=C4)C5C(=O)C6=C(C5=O)C=C(C=C6)C(=O)O)S(=O)(=O)O

InChI

InChI=1S/C27H16N2O7S2/c1-12-2-7-20-24(25(12)38(34,35)36)37-26(29-20)14-5-8-18-13(10-14)4-9-19(28-18)21-22(30)16-6-3-15(27(32)33)11-17(16)23(21)31/h2-11,21H,1H3,(H,32,33)(H,34,35,36)

InChIKey

UIOFMZLXXNZIKD-UHFFFAOYSA-N

Compound name

2-[6-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)quinolin-2-yl]-1,3-dioxoindene-5-carboxylic acid

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]+	545.04718	226.7
[M+Na]+	567.02912	237.7
[M-H]-	543.03262	235.8
[M+NH4]+	562.07372	235.0
[M+K]+	583.00306	232.1
[M+H-H2O]+	527.03716	222.1
[M+HCOO]-	589.03810	232.8
[M+CH3COO]-	603.05375	234.4
[M+Na-2H]-	565.01457	227.2
[M]+	544.03935	236.2
[M]-	544.04045	236.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.04718

226.7

[M+Na]+

567.02912

237.7

[M-H]-

543.03262

235.8

[M+NH4]+

562.07372

235.0

[M+K]+

583.00306

232.1

[M+H-H2O]+

527.03716

222.1

[M+HCOO]-

589.03810

232.8

[M+CH3COO]-

603.05375

234.4

[M+Na-2H]-

565.01457

227.2

[M]+

544.03935

236.2

[M]-

544.04045

236.2

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

16249-87-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe