CID 67548212

1824598-55-1

Structural Information

Molecular Formula
C10H9BrO4
SMILES
CCOC(=O)C1=CC(=C(C=C1)Br)C(=O)O
InChI
InChI=1S/C10H9BrO4/c1-2-15-10(14)6-3-4-8(11)7(5-6)9(12)13/h3-5H,2H2,1H3,(H,12,13)
InChIKey
CUMJRUBPQVLERX-UHFFFAOYSA-N
Compound name
2-bromo-5-ethoxycarbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

271.9684 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.97568 148.0
[M+Na]+ 294.95762 159.1
[M-H]- 270.96112 153.3
[M+NH4]+ 290.00222 167.3
[M+K]+ 310.93156 148.8
[M+H-H2O]+ 254.96566 147.9
[M+HCOO]- 316.96660 167.4
[M+CH3COO]- 330.98225 191.5
[M+Na-2H]- 292.94307 152.4
[M]+ 271.96785 168.5
[M]- 271.96895 168.5
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

patents stripe