CID 581375

(4-fluorophenylthio)acetonitrile

Structural Information

Molecular Formula
C8H6FNS
SMILES
C1=CC(=CC=C1F)SCC#N
InChI
InChI=1S/C8H6FNS/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4H,6H2
InChIKey
BJFLSPRQCMQITC-UHFFFAOYSA-N
Compound name
2-(4-fluorophenyl)sulfanylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

6
Patents

167.0205 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.02778 132.4
[M+Na]+ 190.00972 143.7
[M-H]- 166.01322 135.6
[M+NH4]+ 185.05432 151.9
[M+K]+ 205.98366 140.2
[M+H-H2O]+ 150.01776 120.0
[M+HCOO]- 212.01870 147.8
[M+CH3COO]- 226.03435 189.9
[M+Na-2H]- 187.99517 136.4
[M]+ 167.01995 128.5
[M]- 167.02105 128.5
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