CID 3016038

4-chloroacetoacetamide

Structural Information

Molecular Formula
C4H6ClNO2
SMILES
C(C(=O)CCl)C(=O)N
InChI
InChI=1S/C4H6ClNO2/c5-2-3(7)1-4(6)8/h1-2H2,(H2,6,8)
InChIKey
VCPNLOMAQUZMBY-UHFFFAOYSA-N
Compound name
4-chloro-3-oxobutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

116
Patents

135.00871 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 136.015986 123.5
[M+Na]+ 157.997928 131.6
[M-H]- 134.001434 123.6
[M+NH4]+ 153.042533 145.5
[M+K]+ 173.971868 129.8
[M+H-H2O]+ 118.005970 120.1
[M+HCOO]- 180.006911 142.8
[M+CH3COO]- 194.022561 172.9
[M+Na-2H]- 155.983376 127.9
[M]+ 135.00816142 124.2
[M]- 135.00925858 124.2
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