CID 80616

2-(benzylthio)aniline

Structural Information

Molecular Formula
C13H13NS
SMILES
C1=CC=C(C=C1)CSC2=CC=CC=C2N
InChI
InChI=1S/C13H13NS/c14-12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-9H,10,14H2
InChIKey
YOLYJTSQMGIQOP-UHFFFAOYSA-N
Compound name
2-benzylsulfanylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

44
Patents

215.07687 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.08415 145.5
[M+Na]+ 238.06609 160.0
[M+NH4]+ 233.11069 156.1
[M+K]+ 254.04003 149.3
[M-H]- 214.06959 152.0
[M+Na-2H]- 236.05154 155.9
[M]+ 215.07632 150.1
[M]- 215.07742 150.1
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