CID 5388645

Nsc637357

Structural Information

Molecular Formula
C17H10N2O
SMILES
C1=CC=C(C=C1)C(=O)/C(=C/C2=CC(=CC=C2)C#N)/C#N
InChI
InChI=1S/C17H10N2O/c18-11-14-6-4-5-13(9-14)10-16(12-19)17(20)15-7-2-1-3-8-15/h1-10H/b16-10+
InChIKey
KEHYEWBBNJHCOM-MHWRWJLKSA-N
Compound name
3-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.0793 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.08658 177.1
[M+Na]+ 281.06852 186.7
[M-H]- 257.07202 181.2
[M+NH4]+ 276.11312 187.5
[M+K]+ 297.04246 179.4
[M+H-H2O]+ 241.07656 160.7
[M+HCOO]- 303.07750 188.3
[M+CH3COO]- 317.09315 223.5
[M+Na-2H]- 279.05397 176.8
[M]+ 258.07875 167.8
[M]- 258.07985 167.8
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.