CID 2735589

2-bromo-6-methylbenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

565
Patents

213.96294 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.97022 134.8
[M+Na]+ 236.95216 147.0
[M-H]- 212.95566 140.5
[M+NH4]+ 231.99676 156.7
[M+K]+ 252.92610 136.3
[M+H-H2O]+ 196.96020 135.6
[M+HCOO]- 258.96114 155.3
[M+CH3COO]- 272.97679 182.5
[M+Na-2H]- 234.93761 141.5
[M]+ 213.96239 153.3
[M]- 213.96349 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