CID 20064122

Methyl 3-bromo-5-chloro-4-hydroxybenzoate

Structural Information

Molecular Formula
C8H6BrClO3
SMILES
COC(=O)C1=CC(=C(C(=C1)Br)O)Cl
InChI
InChI=1S/C8H6BrClO3/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,11H,1H3
InChIKey
VWBVKTLKVPLPTE-UHFFFAOYSA-N
Compound name
methyl 3-bromo-5-chloro-4-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

19
Patents

263.91888 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.926156 141.0
[M+Na]+ 286.908098 155.0
[M-H]- 262.911604 146.9
[M+NH4]+ 281.952703 162.1
[M+K]+ 302.882038 142.7
[M+H-H2O]+ 246.916140 142.6
[M+HCOO]- 308.917081 157.4
[M+CH3COO]- 322.932731 188.5
[M+Na-2H]- 284.893546 146.8
[M]+ 263.91833142 163.0
[M]- 263.91942858 163.0
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

patents stripe