CID 6477053

Nsc629630

Structural Information

Molecular Formula
C13H12Cl2O
SMILES
C1CCC(=O)/C(=C\C2=CC(=C(C=C2)Cl)Cl)/C1
InChI
InChI=1S/C13H12Cl2O/c14-11-6-5-9(8-12(11)15)7-10-3-1-2-4-13(10)16/h5-8H,1-4H2/b10-7-
InChIKey
FLTPMKGSZHZVQN-YFHOEESVSA-N
Compound name
(2Z)-2-[(3,4-dichlorophenyl)methylidene]cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.02652 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.03380 153.7
[M+Na]+ 277.01574 162.3
[M-H]- 253.01924 159.2
[M+NH4]+ 272.06034 172.1
[M+K]+ 292.98968 155.4
[M+H-H2O]+ 237.02378 148.6
[M+HCOO]- 299.02472 165.0
[M+CH3COO]- 313.04037 191.5
[M+Na-2H]- 275.00119 155.8
[M]+ 254.02597 152.5
[M]- 254.02707 152.5
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.