CID 57944093

Methyl 2-bromo-3-(bromomethyl)benzoate

Structural Information

Molecular Formula
C9H8Br2O2
SMILES
COC(=O)C1=CC=CC(=C1Br)CBr
InChI
InChI=1S/C9H8Br2O2/c1-13-9(12)7-4-2-3-6(5-10)8(7)11/h2-4H,5H2,1H3
InChIKey
LSMBKCOPARGGCS-UHFFFAOYSA-N
Compound name
methyl 2-bromo-3-(bromomethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

305.8891 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.89638 141.7
[M+Na]+ 328.87832 152.7
[M-H]- 304.88182 148.6
[M+NH4]+ 323.92292 160.8
[M+K]+ 344.85226 137.9
[M+H-H2O]+ 288.88636 149.7
[M+HCOO]- 350.88730 157.9
[M+CH3COO]- 364.90295 204.2
[M+Na-2H]- 326.86377 148.1
[M]+ 305.88855 177.1
[M]- 305.88965 177.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe