CID 73922

5-bromo-2-acetylsalicylic acid

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

1163
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 143.3
[M+Na]+ 280.94198 154.8
[M-H]- 256.94548 148.8
[M+NH4]+ 275.98658 163.2
[M+K]+ 296.91592 144.8
[M+H-H2O]+ 240.95002 143.4
[M+HCOO]- 302.95096 163.1
[M+CH3COO]- 316.96661 188.7
[M+Na-2H]- 278.92743 148.3
[M]+ 257.95221 163.4
[M]- 257.95331 163.4
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