CID 13450755

4-bromo-2-methoxybenzoic acid

Structural Information

Molecular Formula
C8H7BrO3
SMILES
COC1=C(C=CC(=C1)Br)C(=O)O
InChI
InChI=1S/C8H7BrO3/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey
CEZLPETXJOGAKX-UHFFFAOYSA-N
Compound name
4-bromo-2-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

612
Patents

229.95786 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.96514 137.5
[M+Na]+ 252.94708 149.5
[M-H]- 228.95058 143.0
[M+NH4]+ 247.99168 158.6
[M+K]+ 268.92102 139.3
[M+H-H2O]+ 212.95512 137.9
[M+HCOO]- 274.95606 158.2
[M+CH3COO]- 288.97171 184.5
[M+Na-2H]- 250.93253 144.1
[M]+ 229.95731 157.3
[M]- 229.95841 157.3
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