CID 21907554

Methyl 3-bromo-2-(bromomethyl)benzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

444
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 147.4
[M+Na]+ 328.87832 142.7
[M+NH4]+ 323.92292 149.3
[M+K]+ 344.85226 149.2
[M-H]- 304.88182 148.0
[M+Na-2H]- 326.86377 149.0
[M]+ 305.88855 145.8
[M]- 305.88965 145.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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