CID 459375

4-(m-tolylthio)aniline

Structural Information

Molecular Formula
C13H13NS
SMILES
CC1=CC(=CC=C1)SC2=CC=C(C=C2)N
InChI
InChI=1S/C13H13NS/c1-10-3-2-4-13(9-10)15-12-7-5-11(14)6-8-12/h2-9H,14H2,1H3
InChIKey
GUVLAGOBWZSPIJ-UHFFFAOYSA-N
Compound name
4-(3-methylphenyl)sulfanylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

215.07687 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.08415 145.1
[M+Na]+ 238.06609 153.7
[M-H]- 214.06959 151.9
[M+NH4]+ 233.11069 164.1
[M+K]+ 254.04003 148.5
[M+H-H2O]+ 198.07413 138.3
[M+HCOO]- 260.07507 165.1
[M+CH3COO]- 274.09072 158.2
[M+Na-2H]- 236.05154 148.7
[M]+ 215.07632 145.2
[M]- 215.07742 145.2
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