CID 12929135

Methyl 3-bromo-2-methylbenzoate

Structural Information

Molecular Formula
C9H9BrO2
SMILES
CC1=C(C=CC=C1Br)C(=O)OC
InChI
InChI=1S/C9H9BrO2/c1-6-7(9(11)12-2)4-3-5-8(6)10/h3-5H,1-2H3
InChIKey
MKQQTCSBXHAYQL-UHFFFAOYSA-N
Compound name
methyl 3-bromo-2-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

601
Patents

227.97859 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.98587 138.5
[M+Na]+ 250.96781 150.8
[M-H]- 226.97131 145.4
[M+NH4]+ 246.01241 160.7
[M+K]+ 266.94175 140.8
[M+H-H2O]+ 210.97585 139.0
[M+HCOO]- 272.97679 160.2
[M+CH3COO]- 286.99244 187.2
[M+Na-2H]- 248.95326 145.2
[M]+ 227.97804 159.1
[M]- 227.97914 159.1
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