CID 6475275

3-[[(e)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]benzoic acid

Structural Information

Molecular Formula
C17H12N2O5
SMILES
C1=CC(=CC(=C1)NC(=O)/C(=C/C2=CC(=C(C=C2)O)O)/C#N)C(=O)O
InChI
InChI=1S/C17H12N2O5/c18-9-12(6-10-4-5-14(20)15(21)7-10)16(22)19-13-3-1-2-11(8-13)17(23)24/h1-8,20-21H,(H,19,22)(H,23,24)/b12-6+
InChIKey
XKPRFXIPTKCADP-WUXMJOGZSA-N
Compound name
3-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

324.07462 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.08190 182.4
[M+Na]+ 347.06384 189.9
[M-H]- 323.06734 184.2
[M+NH4]+ 342.10844 192.1
[M+K]+ 363.03778 184.9
[M+H-H2O]+ 307.07188 168.5
[M+HCOO]- 369.07282 197.2
[M+CH3COO]- 383.08847 213.6
[M+Na-2H]- 345.04929 181.1
[M]+ 324.07407 175.0
[M]- 324.07517 175.0
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.