CID 12540181

3-(5-chlorothiophen-2-yl)-3-oxopropanenitrile

Structural Information

Molecular Formula
C7H4ClNOS
SMILES
C1=C(SC(=C1)Cl)C(=O)CC#N
InChI
InChI=1S/C7H4ClNOS/c8-7-2-1-6(11-7)5(10)3-4-9/h1-2H,3H2
InChIKey
WWPVLUBBUYIFPK-UHFFFAOYSA-N
Compound name
3-(5-chlorothiophen-2-yl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

164
Patents

184.97021 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.97749 130.7
[M+Na]+ 207.95943 142.1
[M+NH4]+ 203.00403 136.6
[M+K]+ 223.93337 133.0
[M-H]- 183.96293 125.1
[M+Na-2H]- 205.94488 133.9
[M]+ 184.96966 130.5
[M]- 184.97076 130.5
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