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

42
Patents

383.79962 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.80690 143.0
[M+Na]+ 406.78884 151.3
[M-H]- 382.79234 148.7
[M+NH4]+ 401.83344 157.5
[M+K]+ 422.76278 136.3
[M+H-H2O]+ 366.79688 157.7
[M+HCOO]- 428.79782 153.2
[M+CH3COO]- 442.81347 222.7
[M+Na-2H]- 404.77429 147.6
[M]+ 383.79907 184.9
[M]- 383.80017 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