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: 40
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