CID 7021524

173550-97-5

Structural Information

Molecular Formula
C10H9BrO4
SMILES
C1=CC(=CC=C1C(=O)O)C(=O)OCCBr
InChI
InChI=1S/C10H9BrO4/c11-5-6-15-10(14)8-3-1-7(2-4-8)9(12)13/h1-4H,5-6H2,(H,12,13)
InChIKey
SQFCKVQQFAJQCM-UHFFFAOYSA-N
Compound name
4-(2-bromoethoxycarbonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

271.9684 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.97568 147.9
[M+Na]+ 294.95762 149.7
[M+NH4]+ 290.00222 150.9
[M+K]+ 310.93156 151.3
[M-H]- 270.96112 146.5
[M+Na-2H]- 292.94307 149.7
[M]+ 271.96785 146.3
[M]- 271.96895 146.3
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