CID 18687393

5-bromo-2-methoxy-4-methylbenzoic acid

Structural Information

Molecular Formula
C9H9BrO3
SMILES
CC1=CC(=C(C=C1Br)C(=O)O)OC
InChI
InChI=1S/C9H9BrO3/c1-5-3-8(13-2)6(9(11)12)4-7(5)10/h3-4H,1-2H3,(H,11,12)
InChIKey
JQSRUIYBQNPWQR-UHFFFAOYSA-N
Compound name
5-bromo-2-methoxy-4-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

75
Patents

243.97351 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.980786 141.2
[M+Na]+ 266.962728 153.6
[M-H]- 242.966234 146.9
[M+NH4]+ 262.007333 162.1
[M+K]+ 282.936668 143.2
[M+H-H2O]+ 226.970770 141.6
[M+HCOO]- 288.971711 161.5
[M+CH3COO]- 302.987361 188.4
[M+Na-2H]- 264.948176 146.7
[M]+ 243.97296142 161.7
[M]- 243.97405858 161.7
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