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]+ 298.062936 170.7
[M+Na]+ 320.044878 181.6
[M-H]- 296.048384 175.9
[M+NH4]+ 315.089483 185.0
[M+K]+ 336.018818 173.5
[M+H-H2O]+ 280.052920 157.4
[M+HCOO]- 342.053861 186.1
[M+CH3COO]- 356.069511 210.9
[M+Na-2H]- 318.030326 173.3
[M]+ 297.05511142 168.9
[M]- 297.05620858 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.