CID 3433127

3-bromo-5-methylbenzoic acid

Structural Information

Molecular Formula
C8H7BrO2
SMILES
CC1=CC(=CC(=C1)Br)C(=O)O
InChI
InChI=1S/C8H7BrO2/c1-5-2-6(8(10)11)4-7(9)3-5/h2-4H,1H3,(H,10,11)
InChIKey
NWOMVQDBDBUANF-UHFFFAOYSA-N
Compound name
3-bromo-5-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

307
Patents

213.96294 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.970216 134.8
[M+Na]+ 236.952158 147.0
[M-H]- 212.955664 140.5
[M+NH4]+ 231.996763 156.7
[M+K]+ 252.926098 136.3
[M+H-H2O]+ 196.960200 135.6
[M+HCOO]- 258.961141 155.3
[M+CH3COO]- 272.976791 182.5
[M+Na-2H]- 234.937606 141.5
[M]+ 213.96239142 153.3
[M]- 213.96348858 153.3
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