CID 20037176

3-chloro-4-sulfanylbenzonitrile

Structural Information

Molecular Formula
C7H4ClNS
SMILES
C1=CC(=C(C=C1C#N)Cl)S
InChI
InChI=1S/C7H4ClNS/c8-6-3-5(4-9)1-2-7(6)10/h1-3,10H
InChIKey
GQKVKWCEOWGZLU-UHFFFAOYSA-N
Compound name
3-chloro-4-sulfanylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

168.9753 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.98258 133.4
[M+Na]+ 191.96452 146.7
[M-H]- 167.96802 138.5
[M+NH4]+ 187.00912 154.0
[M+K]+ 207.93846 142.1
[M+H-H2O]+ 151.97256 123.3
[M+HCOO]- 213.97350 146.0
[M+CH3COO]- 227.98915 189.2
[M+Na-2H]- 189.94997 137.3
[M]+ 168.97475 132.2
[M]- 168.97585 132.2
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