CID 15693

3-(methylthio)aniline

Structural Information

Molecular Formula
C7H9NS
SMILES
CSC1=CC=CC(=C1)N
InChI
InChI=1S/C7H9NS/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3
InChIKey
KCHLDNLIJVSRPK-UHFFFAOYSA-N
Compound name
3-methylsulfanylaniline
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1600
Patents

139.04558 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.05286 124.8
[M+Na]+ 162.03480 133.4
[M-H]- 138.03830 128.6
[M+NH4]+ 157.07940 146.8
[M+K]+ 178.00874 130.5
[M+H-H2O]+ 122.04284 119.4
[M+HCOO]- 184.04378 145.0
[M+CH3COO]- 198.05943 174.4
[M+Na-2H]- 160.02025 129.3
[M]+ 139.04503 124.7
[M]- 139.04613 124.7
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