CID 1808805

3-(4-chlorophenylthio)propionitrile

Structural Information

Molecular Formula
C9H8ClNS
SMILES
C1=CC(=CC=C1SCCC#N)Cl
InChI
InChI=1S/C9H8ClNS/c10-8-2-4-9(5-3-8)12-7-1-6-11/h2-5H,1,7H2
InChIKey
SECQTJKHIJFJCU-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)sulfanylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

197.00659 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.01387 141.7
[M+Na]+ 219.99581 153.5
[M-H]- 195.99931 146.0
[M+NH4]+ 215.04041 161.0
[M+K]+ 235.96975 148.2
[M+H-H2O]+ 180.00385 130.9
[M+HCOO]- 242.00479 153.7
[M+CH3COO]- 256.02044 193.6
[M+Na-2H]- 217.98126 145.3
[M]+ 197.00604 140.8
[M]- 197.00714 140.8
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

patents stripe