CID 12357487

2-[(methylsulfanyl)methyl]aniline

Structural Information

Molecular Formula
C8H11NS
SMILES
CSCC1=CC=CC=C1N
InChI
InChI=1S/C8H11NS/c1-10-6-7-4-2-3-5-8(7)9/h2-5H,6,9H2,1H3
InChIKey
OKGQEPLDIUYWGI-UHFFFAOYSA-N
Compound name
2-(methylsulfanylmethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

93
Patents

153.06122 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.06850 129.2
[M+Na]+ 176.05044 137.5
[M-H]- 152.05394 132.9
[M+NH4]+ 171.09504 150.7
[M+K]+ 192.02438 134.3
[M+H-H2O]+ 136.05848 123.7
[M+HCOO]- 198.05942 149.1
[M+CH3COO]- 212.07507 177.4
[M+Na-2H]- 174.03589 133.2
[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

literature stripe

Patent stripe

patents stripe