CID 135731653

4-bromo-2-((4-bromo-phenyl)-hydrazono)-3-oxo-butyric acid ethyl ester

Structural Information

Molecular Formula
C12H12Br2N2O3
SMILES
CCOC(=O)/C(=C(\CBr)/O)/N=NC1=CC=C(C=C1)Br
InChI
InChI=1S/C12H12Br2N2O3/c1-2-19-12(18)11(10(17)7-13)16-15-9-5-3-8(14)4-6-9/h3-6,17H,2,7H2,1H3/b11-10-,16-15?
InChIKey
GOQHBCDAJCSVBT-PYKNCBLYSA-N
Compound name
ethyl (Z)-4-bromo-2-[(4-bromophenyl)diazenyl]-3-hydroxybut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.92148 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.92876 162.3
[M+Na]+ 412.91070 169.8
[M-H]- 388.91420 169.0
[M+NH4]+ 407.95530 177.7
[M+K]+ 428.88464 154.3
[M+H-H2O]+ 372.91874 167.0
[M+HCOO]- 434.91968 178.7
[M+CH3COO]- 448.93533 220.0
[M+Na-2H]- 410.89615 166.1
[M]+ 389.92093 196.7
[M]- 389.92203 196.7
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

No patent data available for this compound.