CID 58993494

Methyl 3-bromo-5-(bromomethyl)benzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

168
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

literature stripe

Patent stripe

patents stripe