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

277
Patents

184.97021 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.977486 142.2
[M+Na]+ 207.959428 154.8
[M-H]- 183.962934 146.9
[M+NH4]+ 203.004033 163.3
[M+K]+ 223.933368 150.4
[M+H-H2O]+ 167.967470 131.6
[M+HCOO]- 229.968411 154.8
[M+CH3COO]- 243.984061 190.0
[M+Na-2H]- 205.944876 143.3
[M]+ 184.96966142 141.4
[M]- 184.97075858 141.4
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