CID 22647948

444663-80-3

Structural Information

Molecular Formula
C9H7Br3O2
SMILES
COC(=O)C1=CC(=C(C(=C1)Br)CBr)Br
InChI
InChI=1S/C9H7Br3O2/c1-14-9(13)5-2-7(11)6(4-10)8(12)3-5/h2-3H,4H2,1H3
InChIKey
CHYJSLZNYDHTHE-UHFFFAOYSA-N
Compound name
methyl 3,5-dibromo-4-(bromomethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

383.79962 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.806896 143.0
[M+Na]+ 406.788838 151.3
[M-H]- 382.792344 148.7
[M+NH4]+ 401.833443 157.5
[M+K]+ 422.762778 136.3
[M+H-H2O]+ 366.796880 157.7
[M+HCOO]- 428.797821 153.2
[M+CH3COO]- 442.813471 222.7
[M+Na-2H]- 404.774286 147.6
[M]+ 383.79907142 184.9
[M]- 383.80016858 184.9
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