CID 4387162

2-(3,4-dimethoxybenzoyl)benzoic acid

Structural Information

Molecular Formula
C16H14O5
SMILES
COC1=C(C=C(C=C1)C(=O)C2=CC=CC=C2C(=O)O)OC
InChI
InChI=1S/C16H14O5/c1-20-13-8-7-10(9-14(13)21-2)15(17)11-5-3-4-6-12(11)16(18)19/h3-9H,1-2H3,(H,18,19)
InChIKey
JHTVYIWHBYDCDD-UHFFFAOYSA-N
Compound name
2-(3,4-dimethoxybenzoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

286.08414 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.091416 161.7
[M+Na]+ 309.073358 169.3
[M-H]- 285.076864 167.6
[M+NH4]+ 304.117963 176.5
[M+K]+ 325.047298 167.1
[M+H-H2O]+ 269.081400 154.2
[M+HCOO]- 331.082341 183.3
[M+CH3COO]- 345.097991 199.6
[M+Na-2H]- 307.058806 163.9
[M]+ 286.08359142 165.3
[M]- 286.08468858 165.3
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

patents stripe