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]+ 178.06850 139.2
[M+Na]+ 200.05044 150.6
[M-H]- 176.05394 143.9
[M+NH4]+ 195.09504 158.8
[M+K]+ 216.02438 147.1
[M+H-H2O]+ 160.05848 127.7
[M+HCOO]- 222.05942 155.0
[M+CH3COO]- 236.07507 193.9
[M+Na-2H]- 198.03589 142.2
[M]+ 177.06067 137.3
[M]- 177.06177 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.