CID 16753944

4-fluoro-2-(methylsulfanyl)benzonitrile

Structural Information

Molecular Formula
C8H6FNS
SMILES
CSC1=C(C=CC(=C1)F)C#N
InChI
InChI=1S/C8H6FNS/c1-11-8-4-7(9)3-2-6(8)5-10/h2-4H,1H3
InChIKey
QZJDWDYPVSMWHX-UHFFFAOYSA-N
Compound name
4-fluoro-2-methylsulfanylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

60
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 131.9
[M+Na]+ 190.00972 143.9
[M-H]- 166.01322 135.4
[M+NH4]+ 185.05432 151.7
[M+K]+ 205.98366 140.6
[M+H-H2O]+ 150.01776 119.7
[M+HCOO]- 212.01870 147.3
[M+CH3COO]- 226.03435 190.9
[M+Na-2H]- 187.99517 135.3
[M]+ 167.01995 128.3
[M]- 167.02105 128.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe