CID 76337

2-(methylthio)aniline

Structural Information

Molecular Formula
C7H9NS
SMILES
CSC1=CC=CC=C1N
InChI
InChI=1S/C7H9NS/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3
InChIKey
WBRPQQSADOCKCH-UHFFFAOYSA-N
Compound name
2-methylsulfanylaniline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

1345
Patents

139.04558 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.052856 124.8
[M+Na]+ 162.034798 133.4
[M-H]- 138.038304 128.6
[M+NH4]+ 157.079403 146.8
[M+K]+ 178.008738 130.5
[M+H-H2O]+ 122.042840 119.4
[M+HCOO]- 184.043781 145.0
[M+CH3COO]- 198.059431 174.4
[M+Na-2H]- 160.020246 129.3
[M]+ 139.04503142 124.7
[M]- 139.04612858 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