CID 67216

129-90-8

Structural Information

Molecular Formula
C17H15NO3S
SMILES
CC1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O
InChI
InChI=1S/C17H15NO3S/c1-12-8-10-14(11-9-12)18-15-6-2-4-13-5-3-7-16(17(13)15)22(19,20)21/h2-11,18H,1H3,(H,19,20,21)
InChIKey
FDXOYIGOUGEQBC-UHFFFAOYSA-N
Compound name
8-(4-methylanilino)naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

39
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 169.0
[M+Na]+ 336.06649 183.3
[M+NH4]+ 331.11109 177.4
[M+K]+ 352.04043 174.2
[M-H]- 312.06999 173.7
[M+Na-2H]- 334.05194 177.8
[M]+ 313.07672 173.0
[M]- 313.07782 173.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe