CID 5374995

2-(2-chlorobenzylidene)cyclohexanone

Structural Information

Molecular Formula
C13H13ClO
SMILES
C1CCC(=O)/C(=C/C2=CC=CC=C2Cl)/C1
InChI
InChI=1S/C13H13ClO/c14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)15/h1,3,5,7,9H,2,4,6,8H2/b11-9+
InChIKey
VHOKJFKVMITNLR-PKNBQFBNSA-N
Compound name
(2E)-2-[(2-chlorophenyl)methylidene]cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

220.06549 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.07277 147.3
[M+Na]+ 243.05471 154.6
[M-H]- 219.05821 153.4
[M+NH4]+ 238.09931 166.5
[M+K]+ 259.02865 149.1
[M+H-H2O]+ 203.06275 141.4
[M+HCOO]- 265.06369 163.8
[M+CH3COO]- 279.07934 185.8
[M+Na-2H]- 241.04016 151.0
[M]+ 220.06494 144.6
[M]- 220.06604 144.6
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

patents stripe