CID 5468164

Nsc665692

Structural Information

Molecular Formula
C16H11NO3
SMILES
C1=CC(=CC=C1C#N)C(=O)/C=C/C2=CC(=C(C=C2)O)O
InChI
InChI=1S/C16H11NO3/c17-10-12-1-5-13(6-2-12)14(18)7-3-11-4-8-15(19)16(20)9-11/h1-9,19-20H/b7-3+
InChIKey
XSMHUOPJTRSUAE-XVNBXDOJSA-N
Compound name
4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

265.07388 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.08116 165.9
[M+Na]+ 288.06310 176.0
[M-H]- 264.06660 169.3
[M+NH4]+ 283.10770 179.4
[M+K]+ 304.03704 169.4
[M+H-H2O]+ 248.07114 152.6
[M+HCOO]- 310.07208 183.0
[M+CH3COO]- 324.08773 203.5
[M+Na-2H]- 286.04855 167.7
[M]+ 265.07333 159.9
[M]- 265.07443 159.9
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

patents stripe