CID 625925

3-bromo-2,5,6-trimethoxybenzoic acid

Structural Information

Molecular Formula
C10H11BrO5
SMILES
COC1=CC(=C(C(=C1OC)C(=O)O)OC)Br
InChI
InChI=1S/C10H11BrO5/c1-14-6-4-5(11)8(15-2)7(10(12)13)9(6)16-3/h4H,1-3H3,(H,12,13)
InChIKey
YHDRAWVCUZZYCU-UHFFFAOYSA-N
Compound name
3-bromo-2,5,6-trimethoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

289.979 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.98628 149.6
[M+Na]+ 312.96822 162.0
[M-H]- 288.97172 155.4
[M+NH4]+ 308.01282 168.8
[M+K]+ 328.94216 152.5
[M+H-H2O]+ 272.97626 149.3
[M+HCOO]- 334.97720 169.9
[M+CH3COO]- 348.99285 196.4
[M+Na-2H]- 310.95367 154.0
[M]+ 289.97845 173.4
[M]- 289.97955 173.4
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