CID 287368

4-[(methylsulfanyl)methyl]aniline

Structural Information

Molecular Formula
C8H11NS
SMILES
CSCC1=CC=C(C=C1)N
InChI
InChI=1S/C8H11NS/c1-10-6-7-2-4-8(9)5-3-7/h2-5H,6,9H2,1H3
InChIKey
VIZLWRXSTIBCDD-UHFFFAOYSA-N
Compound name
4-(methylsulfanylmethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

153.06122 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.068496 129.2
[M+Na]+ 176.050438 137.5
[M-H]- 152.053944 132.9
[M+NH4]+ 171.095043 150.7
[M+K]+ 192.024378 134.3
[M+H-H2O]+ 136.058480 123.7
[M+HCOO]- 198.059421 149.1
[M+CH3COO]- 212.075071 177.4
[M+Na-2H]- 174.035886 133.2
[M]+ 153.06067142 129.6
[M]- 153.06176858 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