CID 22161

2-((p-chlorophenyl)azo)-3-oxobutyric acid ethyl ester

Structural Information

Molecular Formula
C12H13ClN2O3
SMILES
CCOC(=O)C(C(=O)C)N=NC1=CC=C(C=C1)Cl
InChI
InChI=1S/C12H13ClN2O3/c1-3-18-12(17)11(8(2)16)15-14-10-6-4-9(13)5-7-10/h4-7,11H,3H2,1-2H3
InChIKey
PXAXDTSHPSUWIP-UHFFFAOYSA-N
Compound name
ethyl 2-[(4-chlorophenyl)diazenyl]-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

2
Patents

268.06146 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.06874 158.1
[M+Na]+ 291.05068 165.2
[M-H]- 267.05418 164.4
[M+NH4]+ 286.09528 176.1
[M+K]+ 307.02462 163.5
[M+H-H2O]+ 251.05872 151.7
[M+HCOO]- 313.05966 180.6
[M+CH3COO]- 327.07531 205.0
[M+Na-2H]- 289.03613 161.5
[M]+ 268.06091 164.2
[M]- 268.06201 164.2
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