CID 2414285

3-bromo-5-methoxy-4-propoxybenzoic acid

Structural Information

Molecular Formula
C11H13BrO4
SMILES
CCCOC1=C(C=C(C=C1Br)C(=O)O)OC
InChI
InChI=1S/C11H13BrO4/c1-3-4-16-10-8(12)5-7(11(13)14)6-9(10)15-2/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKey
YKKBTLMNNJBDIR-UHFFFAOYSA-N
Compound name
3-bromo-5-methoxy-4-propoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

287.99973 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.00701 153.1
[M+Na]+ 310.98895 164.4
[M-H]- 286.99245 158.3
[M+NH4]+ 306.03355 172.1
[M+K]+ 326.96289 154.1
[M+H-H2O]+ 270.99699 152.7
[M+HCOO]- 332.99793 172.8
[M+CH3COO]- 347.01358 196.0
[M+Na-2H]- 308.97440 157.5
[M]+ 287.99918 175.5
[M]- 288.00028 175.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.