CID 59428291

2-(3-chlorothiophen-2-yl)acetonitrile

Structural Information

Molecular Formula
C6H4ClNS
SMILES
C1=CSC(=C1Cl)CC#N
InChI
InChI=1S/C6H4ClNS/c7-5-2-4-9-6(5)1-3-8/h2,4H,1H2
InChIKey
IWXYHROBLDJMLK-UHFFFAOYSA-N
Compound name
2-(3-chlorothiophen-2-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

156.9753 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.98258 134.0
[M+Na]+ 179.96452 147.2
[M-H]- 155.96802 138.8
[M+NH4]+ 175.00912 156.4
[M+K]+ 195.93846 142.7
[M+H-H2O]+ 139.97256 123.6
[M+HCOO]- 201.97350 147.4
[M+CH3COO]- 215.98915 185.7
[M+Na-2H]- 177.94997 136.6
[M]+ 156.97475 132.8
[M]- 156.97585 132.8
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