CID 2461363

2-(3,4-diethoxybenzoyl)benzoic acid

Structural Information

Molecular Formula
C18H18O5
SMILES
CCOC1=C(C=C(C=C1)C(=O)C2=CC=CC=C2C(=O)O)OCC
InChI
InChI=1S/C18H18O5/c1-3-22-15-10-9-12(11-16(15)23-4-2)17(19)13-7-5-6-8-14(13)18(20)21/h5-11H,3-4H2,1-2H3,(H,20,21)
InChIKey
OBLVZWVKNCXJKD-UHFFFAOYSA-N
Compound name
2-(3,4-diethoxybenzoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

1
Patents

314.11542 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.12270 171.1
[M+Na]+ 337.10464 177.7
[M-H]- 313.10814 176.6
[M+NH4]+ 332.14924 184.7
[M+K]+ 353.07858 175.1
[M+H-H2O]+ 297.11268 163.1
[M+HCOO]- 359.11362 192.0
[M+CH3COO]- 373.12927 205.5
[M+Na-2H]- 335.09009 172.2
[M]+ 314.11487 175.4
[M]- 314.11597 175.4
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