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

82
Patents

243.97351 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.98079 141.7
[M+Na]+ 266.96273 145.0
[M+NH4]+ 262.00733 145.7
[M+K]+ 282.93667 146.0
[M-H]- 242.96623 141.3
[M+Na-2H]- 264.94818 144.2
[M]+ 243.97296 140.7
[M]- 243.97406 140.7
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