CID 18408360

2-methyl-3-(methylsulfanyl)aniline

Structural Information

Molecular Formula
C8H11NS
SMILES
CC1=C(C=CC=C1SC)N
InChI
InChI=1S/C8H11NS/c1-6-7(9)4-3-5-8(6)10-2/h3-5H,9H2,1-2H3
InChIKey
OXTWAZXCUFWICU-UHFFFAOYSA-N
Compound name
2-methyl-3-methylsulfanylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

153.06122 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.06850 128.9
[M+Na]+ 176.05044 138.0
[M-H]- 152.05394 132.9
[M+NH4]+ 171.09504 150.7
[M+K]+ 192.02438 134.8
[M+H-H2O]+ 136.05848 123.6
[M+HCOO]- 198.05942 148.8
[M+CH3COO]- 212.07507 178.5
[M+Na-2H]- 174.03589 132.2
[M]+ 153.06067 129.6
[M]- 153.06177 129.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe