CID 388377

Nsc683269

Structural Information

Molecular Formula
C16H14N2O3S
SMILES
CC1=NC2=CC=CC=C2C(=C1)NC3=CC=C(C=C3)S(=O)(=O)O
InChI
InChI=1S/C16H14N2O3S/c1-11-10-16(14-4-2-3-5-15(14)17-11)18-12-6-8-13(9-7-12)22(19,20)21/h2-10H,1H3,(H,17,18)(H,19,20,21)
InChIKey
BDWBGEXPAWOYGW-UHFFFAOYSA-N
Compound name
4-[(2-methylquinolin-4-yl)amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.0725 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.07978 169.1
[M+Na]+ 337.06172 178.4
[M-H]- 313.06522 174.6
[M+NH4]+ 332.10632 182.9
[M+K]+ 353.03566 172.5
[M+H-H2O]+ 297.06976 161.3
[M+HCOO]- 359.07070 185.1
[M+CH3COO]- 373.08635 203.3
[M+Na-2H]- 335.04717 175.9
[M]+ 314.07195 171.4
[M]- 314.07305 171.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.