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]+ 182.043426 136.3
[M+Na]+ 204.025368 147.2
[M-H]- 180.028874 139.3
[M+NH4]+ 199.069973 155.3
[M+K]+ 219.999308 143.5
[M+H-H2O]+ 164.033410 123.7
[M+HCOO]- 226.034351 151.5
[M+CH3COO]- 240.050001 192.6
[M+Na-2H]- 202.010816 139.8
[M]+ 181.03560142 132.7
[M]- 181.03669858 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.