CID 82178

7724-15-4

Structural Information

Molecular Formula
C17H15NO3S
SMILES
CC1=CC=C(C=C1)NC2=CC3=C(C=C2)C=C(C=C3)S(=O)(=O)O
InChI
InChI=1S/C17H15NO3S/c1-12-2-6-15(7-3-12)18-16-8-4-14-11-17(22(19,20)21)9-5-13(14)10-16/h2-11,18H,1H3,(H,19,20,21)
InChIKey
VTRBOZNMGVDGHY-UHFFFAOYSA-N
Compound name
6-(4-methylanilino)naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

178
References

2891
Patents

313.07727 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.08455 168.8
[M+Na]+ 336.06649 177.6
[M-H]- 312.06999 175.5
[M+NH4]+ 331.11109 183.9
[M+K]+ 352.04043 171.8
[M+H-H2O]+ 296.07453 161.6
[M+HCOO]- 358.07547 185.7
[M+CH3COO]- 372.09112 203.6
[M+Na-2H]- 334.05194 175.0
[M]+ 313.07672 171.0
[M]- 313.07782 171.0
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.