CID 395940

Nsc701058

Structural Information

Molecular Formula
C18H15NO5
SMILES
COC1=C(C=C(C(=C1)CC(=O)O)C(=O)C2=CC=C(C=C2)C#N)OC
InChI
InChI=1S/C18H15NO5/c1-23-15-7-13(8-17(20)21)14(9-16(15)24-2)18(22)12-5-3-11(10-19)4-6-12/h3-7,9H,8H2,1-2H3,(H,20,21)
InChIKey
SDPSLUDBNKLKFC-UHFFFAOYSA-N
Compound name
2-[2-(4-cyanobenzoyl)-4,5-dimethoxyphenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.09503 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.10231 176.5
[M+Na]+ 348.08425 186.1
[M-H]- 324.08775 181.1
[M+NH4]+ 343.12885 188.2
[M+K]+ 364.05819 182.0
[M+H-H2O]+ 308.09229 162.4
[M+HCOO]- 370.09323 193.8
[M+CH3COO]- 384.10888 217.5
[M+Na-2H]- 346.06970 176.3
[M]+ 325.09448 175.2
[M]- 325.09558 175.2
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.