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]+ 254.965136 144.9
[M+Na]+ 276.947078 155.6
[M-H]- 252.950584 149.9
[M+NH4]+ 271.991683 164.7
[M+K]+ 292.921018 144.2
[M+H-H2O]+ 236.955120 145.0
[M+HCOO]- 298.956061 164.4
[M+CH3COO]- 312.971711 187.6
[M+Na-2H]- 274.932526 150.0
[M]+ 253.95731142 163.1
[M]- 253.95840858 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

literature stripe

Patent stripe

patents stripe