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
2
Annotation Hits

1
References

235
Patents

149.02992 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.03720 126.9
[M+Na]+ 172.01914 139.6
[M+NH4]+ 167.06374 133.6
[M+K]+ 187.99308 127.7
[M-H]- 148.02264 123.0
[M+Na-2H]- 170.00459 132.4
[M]+ 149.02937 127.3
[M]- 149.03047 127.3
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