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: 2902
Patents: 313.07727 Da
Monoisotopic Mass: 3.8
XlogP (predicted)

Profile

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]+	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

Literature stripe

literature stripe

Patent stripe

patents stripe