CID 28958499

2-{[(4-chlorophenyl)methyl]sulfanyl}acetonitrile

Structural Information

Molecular Formula
C9H8ClNS
SMILES
C1=CC(=CC=C1CSCC#N)Cl
InChI
InChI=1S/C9H8ClNS/c10-9-3-1-8(2-4-9)7-12-6-5-11/h1-4H,6-7H2
InChIKey
JMUXEZCHNRYQJU-UHFFFAOYSA-N
Compound name
2-[(4-chlorophenyl)methylsulfanyl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
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

No literature data available for this compound.

Patent stripe

patents stripe