CID 16753944

410545-57-2

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

77
Patents

167.0205 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.027776 131.9
[M+Na]+ 190.009718 143.9
[M-H]- 166.013224 135.4
[M+NH4]+ 185.054323 151.7
[M+K]+ 205.983658 140.6
[M+H-H2O]+ 150.017760 119.7
[M+HCOO]- 212.018701 147.3
[M+CH3COO]- 226.034351 190.9
[M+Na-2H]- 187.995166 135.3
[M]+ 167.01995142 128.3
[M]- 167.02104858 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