CID 2530243

3-[(4-fluorophenyl)sulfanyl]propanenitrile

Structural Information

Molecular Formula
C9H8FNS
SMILES
C1=CC(=CC=C1F)SCCC#N
InChI
InChI=1S/C9H8FNS/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-5H,1,7H2
InChIKey
GDUSAWSKPTUNPD-UHFFFAOYSA-N
Compound name
3-(4-fluorophenyl)sulfanylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

181.03615 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.04343 136.3
[M+Na]+ 204.02537 147.2
[M-H]- 180.02887 139.3
[M+NH4]+ 199.06997 155.3
[M+K]+ 219.99931 143.5
[M+H-H2O]+ 164.03341 123.7
[M+HCOO]- 226.03435 151.5
[M+CH3COO]- 240.05000 192.6
[M+Na-2H]- 202.01082 139.8
[M]+ 181.03560 132.7
[M]- 181.03670 132.7
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

No patent data available for this compound.