CID 640297

20972-38-7

Structural Information

Molecular Formula
C10H7BrO3
SMILES
C1=CC(=CC=C1C(=O)/C=C/C(=O)O)Br
InChI
InChI=1S/C10H7BrO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-6H,(H,13,14)/b6-5+
InChIKey
CJNVLFPUEBQQMZ-AATRIKPKSA-N
Compound name
(E)-4-(4-bromophenyl)-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

15
Patents

253.95786 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.96514 144.9
[M+Na]+ 276.94708 155.6
[M-H]- 252.95058 149.9
[M+NH4]+ 271.99168 164.7
[M+K]+ 292.92102 144.2
[M+H-H2O]+ 236.95512 145.0
[M+HCOO]- 298.95606 164.4
[M+CH3COO]- 312.97171 187.6
[M+Na-2H]- 274.93253 150.0
[M]+ 253.95731 163.1
[M]- 253.95841 163.1
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.