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]+ 315.079776 169.1
[M+Na]+ 337.061718 178.4
[M-H]- 313.065224 174.6
[M+NH4]+ 332.106323 182.9
[M+K]+ 353.035658 172.5
[M+H-H2O]+ 297.069760 161.3
[M+HCOO]- 359.070701 185.1
[M+CH3COO]- 373.086351 203.3
[M+Na-2H]- 335.047166 175.9
[M]+ 314.07195142 171.4
[M]- 314.07304858 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.