CID 735789

948051-10-3

Structural Information

Molecular Formula
C10H9BrO4
SMILES
COC1=C(C(=CC(=C1)/C=C/C(=O)O)Br)O
InChI
InChI=1S/C10H9BrO4/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,14H,1H3,(H,12,13)/b3-2+
InChIKey
NGBVBJQUJJKRGF-NSCUHMNNSA-N
Compound name
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

3
Patents

271.9684 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.97568 148.0
[M+Na]+ 294.95762 159.6
[M-H]- 270.96112 152.1
[M+NH4]+ 290.00222 166.9
[M+K]+ 310.93156 148.0
[M+H-H2O]+ 254.96566 148.0
[M+HCOO]- 316.96660 166.8
[M+CH3COO]- 330.98225 189.5
[M+Na-2H]- 292.94307 152.4
[M]+ 271.96785 167.6
[M]- 271.96895 167.6
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