CID 165941846

Methyl 4-bromo-2,5-bis(bromomethyl)benzoate

Structural Information

Molecular Formula
C10H9Br3O2
SMILES
COC(=O)C1=C(C=C(C(=C1)CBr)Br)CBr
InChI
InChI=1S/C10H9Br3O2/c1-15-10(14)8-2-7(5-12)9(13)3-6(8)4-11/h2-3H,4-5H2,1H3
InChIKey
ZHGMYUKGNIGPPV-UHFFFAOYSA-N
Compound name
methyl 4-bromo-2,5-bis(bromomethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.81528 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.82256 146.4
[M+Na]+ 420.80450 154.4
[M-H]- 396.80800 151.9
[M+NH4]+ 415.84910 160.5
[M+K]+ 436.77844 139.2
[M+H-H2O]+ 380.81254 160.9
[M+HCOO]- 442.81348 156.3
[M+CH3COO]- 456.82913 224.3
[M+Na-2H]- 418.78995 150.5
[M]+ 397.81473 188.4
[M]- 397.81583 188.4
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

No patent data available for this compound.