CID 99619859

Methyl 4-bromo-3-chloro-5-methylbenzoate

Structural Information

Molecular Formula
C9H8BrClO2
SMILES
CC1=CC(=CC(=C1Br)Cl)C(=O)OC
InChI
InChI=1S/C9H8BrClO2/c1-5-3-6(9(12)13-2)4-7(11)8(5)10/h3-4H,1-2H3
InChIKey
ZFSKUMOQQAAPJO-UHFFFAOYSA-N
Compound name
methyl 4-bromo-3-chloro-5-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.9396 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.94688 142.2
[M+Na]+ 284.92882 156.4
[M-H]- 260.93232 149.3
[M+NH4]+ 279.97342 164.3
[M+K]+ 300.90276 144.3
[M+H-H2O]+ 244.93686 143.7
[M+HCOO]- 306.93780 159.6
[M+CH3COO]- 320.95345 191.8
[M+Na-2H]- 282.91427 148.1
[M]+ 261.93905 165.0
[M]- 261.94015 165.0
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.