CID 6477112

Nsc636960

Structural Information

Molecular Formula
C17H13ClO2
SMILES
CC(=O)/C(=C\C1=CC(=CC=C1)Cl)/C(=O)C2=CC=CC=C2
InChI
InChI=1S/C17H13ClO2/c1-12(19)16(11-13-6-5-9-15(18)10-13)17(20)14-7-3-2-4-8-14/h2-11H,1H3/b16-11+
InChIKey
FDWALFOBCKXYPC-LFIBNONCSA-N
Compound name
(2E)-2-[(3-chlorophenyl)methylidene]-1-phenylbutane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.0604 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.06768 162.5
[M+Na]+ 307.04962 169.7
[M-H]- 283.05312 168.9
[M+NH4]+ 302.09422 178.6
[M+K]+ 323.02356 164.0
[M+H-H2O]+ 267.05766 155.9
[M+HCOO]- 329.05860 179.5
[M+CH3COO]- 343.07425 199.3
[M+Na-2H]- 305.03507 164.3
[M]+ 284.05985 164.3
[M]- 284.06095 164.3
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.