CID 6477097

Nsc636393

Structural Information

Molecular Formula
C18H13NO2
SMILES
CC(=O)/C(=C\C1=CC=C(C=C1)C#N)/C(=O)C2=CC=CC=C2
InChI
InChI=1S/C18H13NO2/c1-13(20)17(18(21)16-5-3-2-4-6-16)11-14-7-9-15(12-19)10-8-14/h2-11H,1H3/b17-11+
InChIKey
DMMSIRFBWLHWON-GZTJUZNOSA-N
Compound name
4-[(E)-2-benzoyl-3-oxobut-1-enyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.09464 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.10192 171.2
[M+Na]+ 298.08386 179.6
[M-H]- 274.08736 176.1
[M+NH4]+ 293.12846 184.8
[M+K]+ 314.05780 173.4
[M+H-H2O]+ 258.09190 157.0
[M+HCOO]- 320.09284 188.6
[M+CH3COO]- 334.10849 210.1
[M+Na-2H]- 296.06931 171.8
[M]+ 275.09409 165.4
[M]- 275.09519 165.4
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.