CID 78891

(phenylthio)acetonitrile

Structural Information

Molecular Formula
C8H7NS
SMILES
C1=CC=C(C=C1)SCC#N
InChI
InChI=1S/C8H7NS/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,7H2
InChIKey
QMJWPWCKRKHUNY-UHFFFAOYSA-N
Compound name
2-phenylsulfanylacetonitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

226
Patents

149.02992 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.037196 132.5
[M+Na]+ 172.019138 143.2
[M-H]- 148.022644 136.7
[M+NH4]+ 167.063743 152.5
[M+K]+ 187.993078 139.9
[M+H-H2O]+ 132.027180 120.8
[M+HCOO]- 194.028121 148.9
[M+CH3COO]- 208.043771 186.6
[M+Na-2H]- 170.004586 137.5
[M]+ 149.02937142 129.3
[M]- 149.03046858 129.3
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