CID 12707653

N-methyl-2-(methylsulfanyl)aniline

Structural Information

Molecular Formula
C8H11NS
SMILES
CNC1=CC=CC=C1SC
InChI
InChI=1S/C8H11NS/c1-9-7-5-3-4-6-8(7)10-2/h3-6,9H,1-2H3
InChIKey
PACLFTSARPNRHD-UHFFFAOYSA-N
Compound name
N-methyl-2-methylsulfanylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

87
Patents

153.06122 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.068496 128.8
[M+Na]+ 176.050438 137.0
[M-H]- 152.053944 133.0
[M+NH4]+ 171.095043 150.5
[M+K]+ 192.024378 134.2
[M+H-H2O]+ 136.058480 123.2
[M+HCOO]- 198.059421 149.3
[M+CH3COO]- 212.075071 178.1
[M+Na-2H]- 174.035886 133.8
[M]+ 153.06067142 130.1
[M]- 153.06176858 130.1
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