CID 11051594

2-cyanoacetyl chloride

Structural Information

Molecular Formula
C3H2ClNO
SMILES
C(C#N)C(=O)Cl
InChI
InChI=1S/C3H2ClNO/c4-3(6)1-2-5/h1H2
InChIKey
GEQZTCMVWVDEDF-UHFFFAOYSA-N
Compound name
2-cyanoacetyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

956
Patents

102.98249 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 103.989766 114.0
[M+Na]+ 125.971708 125.2
[M-H]- 101.975214 115.4
[M+NH4]+ 121.016313 135.7
[M+K]+ 141.945648 123.4
[M+H-H2O]+ 85.979750 104.6
[M+HCOO]- 147.980691 130.8
[M+CH3COO]- 161.996341 179.1
[M+Na-2H]- 123.957156 121.1
[M]+ 102.98194142 111.0
[M]- 102.98303858 111.0
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