CID 395937

Nsc701055

Structural Information

Molecular Formula
C17H13NO5
SMILES
COC1=C(C=C(C(=C1)C(=O)C2=CC=C(C=C2)C#N)C(=O)O)OC
InChI
InChI=1S/C17H13NO5/c1-22-14-7-12(13(17(20)21)8-15(14)23-2)16(19)11-5-3-10(9-18)4-6-11/h3-8H,1-2H3,(H,20,21)
InChIKey
XPGHYNMEGFCCMV-UHFFFAOYSA-N
Compound name
2-(4-cyanobenzoyl)-4,5-dimethoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.07938 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.08666 172.5
[M+Na]+ 334.06860 182.5
[M-H]- 310.07210 177.3
[M+NH4]+ 329.11320 184.8
[M+K]+ 350.04254 178.6
[M+H-H2O]+ 294.07664 158.6
[M+HCOO]- 356.07758 190.1
[M+CH3COO]- 370.09323 214.8
[M+Na-2H]- 332.05405 172.8
[M]+ 311.07883 170.9
[M]- 311.07993 170.9
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.