CID 3277206

2-[(2,5-dimethylphenyl)sulfanyl]acetonitrile

Structural Information

Molecular Formula
C10H11NS
SMILES
CC1=CC(=C(C=C1)C)SCC#N
InChI
InChI=1S/C10H11NS/c1-8-3-4-9(2)10(7-8)12-6-5-11/h3-4,7H,6H2,1-2H3
InChIKey
JFYIMXQRDDHBFY-UHFFFAOYSA-N
Compound name
2-(2,5-dimethylphenyl)sulfanylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

177.06122 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.068496 139.2
[M+Na]+ 200.050438 150.6
[M-H]- 176.053944 143.9
[M+NH4]+ 195.095043 158.8
[M+K]+ 216.024378 147.1
[M+H-H2O]+ 160.058480 127.7
[M+HCOO]- 222.059421 155.0
[M+CH3COO]- 236.075071 193.9
[M+Na-2H]- 198.035886 142.2
[M]+ 177.06067142 137.3
[M]- 177.06176858 137.3
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

No patent data available for this compound.