CID 66836

3-bromo-4-methoxybenzoic acid

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

2
References

488
Patents

229.95786 Da
Monoisotopic Mass

2.3
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

literature stripe

Patent stripe

patents stripe