CID 11105675

26367-48-6

Structural Information

Molecular Formula
C6H7ClO3
SMILES
CCOC(=O)/C=C/C(=O)Cl
InChI
InChI=1S/C6H7ClO3/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3/b4-3+
InChIKey
YYLWXDIGYFPUSK-ONEGZZNKSA-N
Compound name
ethyl (E)-4-chloro-4-oxobut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

254
Patents

162.00838 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.01566 128.5
[M+Na]+ 184.99760 137.2
[M-H]- 161.00110 129.1
[M+NH4]+ 180.04220 150.2
[M+K]+ 200.97154 135.3
[M+H-H2O]+ 145.00564 125.3
[M+HCOO]- 207.00658 147.3
[M+CH3COO]- 221.02223 174.6
[M+Na-2H]- 182.98305 133.0
[M]+ 162.00783 132.5
[M]- 162.00893 132.5
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