PubChemLite - Nf 036 (C19H13ClN2O9S3)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=CN=C2C=C1Cl)NC3=C4C(=CC(=CC4=C(C=C3)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C19H13ClN2O9S3/c20-10-1-2-12-14(5-6-21-16(12)7-10)22-15-3-4-17(33(26,27)28)13-8-11(32(23,24)25)9-18(19(13)15)34(29,30)31/h1-9H,(H,21,22)(H,23,24,25)(H,26,27,28)(H,29,30,31)

InChIKey

JVVVFGUXTSBWDG-UHFFFAOYSA-N

Compound name

8-[(7-chloroquinolin-4-yl)amino]naphthalene-1,3,5-trisulfonic 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]+	544.95442	211.7
[M+Na]+	566.93636	219.4
[M-H]-	542.93986	213.7
[M+NH4]+	561.98096	215.5
[M+K]+	582.91030	212.5
[M+H-H2O]+	526.94440	206.6
[M+HCOO]-	588.94534	208.6
[M+CH3COO]-	602.96099	234.0
[M+Na-2H]-	564.92181	225.0
[M]+	543.94659	219.2
[M]-	543.94769	219.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.95442

211.7

[M+Na]+

566.93636

219.4

[M-H]-

542.93986

213.7

[M+NH4]+

561.98096

215.5

[M+K]+

582.91030

212.5

[M+H-H2O]+

526.94440

206.6

[M+HCOO]-

588.94534

208.6

[M+CH3COO]-

602.96099

234.0

[M+Na-2H]-

564.92181

225.0

[M]+

543.94659

219.2

[M]-

543.94769

219.2

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

Nf 036

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe