CID 11894

Methyl 2-bromobenzoate

Structural Information

Molecular Formula
C8H7BrO2
SMILES
COC(=O)C1=CC=CC=C1Br
InChI
InChI=1S/C8H7BrO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1H3
InChIKey
SWGQITQOBPXVRC-UHFFFAOYSA-N
Compound name
methyl 2-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2564
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 146.7
[M-H]- 212.95566 141.5
[M+NH4]+ 231.99676 157.2
[M+K]+ 252.92610 136.9
[M+H-H2O]+ 196.96020 135.3
[M+HCOO]- 258.96114 156.8
[M+CH3COO]- 272.97679 183.3
[M+Na-2H]- 234.93761 142.7
[M]+ 213.96239 154.7
[M]- 213.96349 154.7
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