CID 50882990

3-bromo-2-methoxy-4,5-dimethylbenzoic acid

Structural Information

Molecular Formula
C10H11BrO3
SMILES
CC1=CC(=C(C(=C1C)Br)OC)C(=O)O
InChI
InChI=1S/C10H11BrO3/c1-5-4-7(10(12)13)9(14-3)8(11)6(5)2/h4H,1-3H3,(H,12,13)
InChIKey
ZOFXLYROINAVAZ-UHFFFAOYSA-N
Compound name
3-bromo-2-methoxy-4,5-dimethylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.98917 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.99645 144.8
[M+Na]+ 280.97839 157.7
[M-H]- 256.98189 150.7
[M+NH4]+ 276.02299 165.5
[M+K]+ 296.95233 147.0
[M+H-H2O]+ 240.98643 145.2
[M+HCOO]- 302.98737 164.8
[M+CH3COO]- 317.00302 192.4
[M+Na-2H]- 278.96384 149.2
[M]+ 257.98862 166.0
[M]- 257.98972 166.0
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.