CID 5467693

Nsc657876

Structural Information

Molecular Formula
C17H12ClNO2
SMILES
C1=CC(=CC=C1/C=C/C(=O)C2=CC=C(C=C2)Cl)OCC#N
InChI
InChI=1S/C17H12ClNO2/c18-15-6-4-14(5-7-15)17(20)10-3-13-1-8-16(9-2-13)21-12-11-19/h1-10H,12H2/b10-3+
InChIKey
IDORDBUWCGDCTR-XCVCLJGOSA-N
Compound name
2-[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.05566 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.06294 170.7
[M+Na]+ 320.04488 181.6
[M-H]- 296.04838 175.9
[M+NH4]+ 315.08948 185.0
[M+K]+ 336.01882 173.5
[M+H-H2O]+ 280.05292 157.4
[M+HCOO]- 342.05386 186.1
[M+CH3COO]- 356.06951 210.9
[M+Na-2H]- 318.03033 173.3
[M]+ 297.05511 168.9
[M]- 297.05621 168.9
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

No patent data available for this compound.