CID 5388642

Nsc637354

Structural Information

Molecular Formula
C16H10ClNO
SMILES
C1=CC=C(C=C1)C(=O)/C(=C/C2=CC(=CC=C2)Cl)/C#N
InChI
InChI=1S/C16H10ClNO/c17-15-8-4-5-12(10-15)9-14(11-18)16(19)13-6-2-1-3-7-13/h1-10H/b14-9+
InChIKey
XEINMLXWTSFILX-NTEUORMPSA-N
Compound name
(E)-2-benzoyl-3-(3-chlorophenyl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

267.0451 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.05238 165.6
[M+Na]+ 290.03432 176.0
[M-H]- 266.03782 170.7
[M+NH4]+ 285.07892 180.7
[M+K]+ 306.00826 167.7
[M+H-H2O]+ 250.04236 152.6
[M+HCOO]- 312.04330 180.2
[M+CH3COO]- 326.05895 206.2
[M+Na-2H]- 288.01977 168.1
[M]+ 267.04455 161.3
[M]- 267.04565 161.3
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.