CID 73922

1503-53-3

Structural Information

Molecular Formula
C9H7BrO4
SMILES
CC(=O)OC1=C(C=C(C=C1)Br)C(=O)O
InChI
InChI=1S/C9H7BrO4/c1-5(11)14-8-3-2-6(10)4-7(8)9(12)13/h2-4H,1H3,(H,12,13)
InChIKey
VRJBEVQGJOSGOX-UHFFFAOYSA-N
Compound name
2-acetyloxy-5-bromobenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

1132
Patents

257.95276 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.96004 142.8
[M+Na]+ 280.94198 145.1
[M+NH4]+ 275.98658 146.0
[M+K]+ 296.91592 147.2
[M-H]- 256.94548 141.5
[M+Na-2H]- 278.92743 144.7
[M]+ 257.95221 141.3
[M]- 257.95331 141.3
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