CID 676162

40803-53-0

Structural Information

Molecular Formula
C10H9BrO3
SMILES
COC1=C(C=C(C=C1)Br)/C=C/C(=O)O
InChI
InChI=1S/C10H9BrO3/c1-14-9-4-3-8(11)6-7(9)2-5-10(12)13/h2-6H,1H3,(H,12,13)/b5-2+
InChIKey
QABZTGNRWBRJBO-GORDUTHDSA-N
Compound name
(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

73
Patents

255.97351 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.98079 145.4
[M+Na]+ 278.96273 156.9
[M-H]- 254.96623 150.6
[M+NH4]+ 274.00733 165.5
[M+K]+ 294.93667 145.6
[M+H-H2O]+ 238.97077 145.5
[M+HCOO]- 300.97171 165.6
[M+CH3COO]- 314.98736 188.7
[M+Na-2H]- 276.94818 150.9
[M]+ 255.97296 165.1
[M]- 255.97406 165.1
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