CID 135432350

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

Structural Information

Molecular Formula
C12H12BrN3O5
SMILES
CCOC(=O)C(=C(CBr)O)N=NC1=CC=CC=C1[N+](=O)[O-]
InChI
InChI=1S/C12H12BrN3O5/c1-2-21-12(18)11(10(17)7-13)15-14-8-5-3-4-6-9(8)16(19)20/h3-6,17H,2,7H2,1H3
InChIKey
YUVBTLLXQIOCKZ-UHFFFAOYSA-N
Compound name
ethyl 4-bromo-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.99603 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.00331 169.5
[M+Na]+ 379.98525 176.3
[M-H]- 355.98875 176.1
[M+NH4]+ 375.02985 184.5
[M+K]+ 395.95919 162.5
[M+H-H2O]+ 339.99329 170.2
[M+HCOO]- 401.99423 192.7
[M+CH3COO]- 416.00988 207.4
[M+Na-2H]- 377.97070 174.8
[M]+ 356.99548 188.3
[M]- 356.99658 188.3
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.