CID 458218

Schembl15197099

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
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 141.2
[M+Na]+ 266.96273 153.6
[M-H]- 242.96623 146.9
[M+NH4]+ 262.00733 162.1
[M+K]+ 282.93667 143.2
[M+H-H2O]+ 226.97077 141.6
[M+HCOO]- 288.97171 161.5
[M+CH3COO]- 302.98736 188.4
[M+Na-2H]- 264.94818 146.7
[M]+ 243.97296 161.7
[M]- 243.97406 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