CID 5383302

5682-83-7

Structural Information

Molecular Formula
C13H14O
SMILES
C1CCC(=O)/C(=C\C2=CC=CC=C2)/C1
InChI
InChI=1S/C13H14O/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2/b12-10-
InChIKey
VCDPHYIZVFJQCD-BENRWUELSA-N
Compound name
(2Z)-2-benzylidenecyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

86
Patents

186.10446 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.11174 140.4
[M+Na]+ 209.09368 146.0
[M-H]- 185.09718 146.4
[M+NH4]+ 204.13828 159.8
[M+K]+ 225.06762 142.4
[M+H-H2O]+ 169.10172 133.7
[M+HCOO]- 231.10266 161.6
[M+CH3COO]- 245.11831 180.9
[M+Na-2H]- 207.07913 145.4
[M]+ 186.10391 135.2
[M]- 186.10501 135.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe