CID 3034735

53585-12-9

Structural Information

Molecular Formula
C12H18O
SMILES
CC1=CC/C(=C(/C)\CCC=O)/CC1
InChI
InChI=1S/C12H18O/c1-10-5-7-12(8-6-10)11(2)4-3-9-13/h5,9H,3-4,6-8H2,1-2H3/b12-11+
InChIKey
DIXPNXMCGXWBQL-VAWYXSNFSA-N
Compound name
(4Z)-4-(4-methylcyclohex-3-en-1-ylidene)pentanal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

18
Patents

178.13577 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.143046 141.4
[M+Na]+ 201.124988 146.9
[M-H]- 177.128494 144.3
[M+NH4]+ 196.169593 161.7
[M+K]+ 217.098928 144.6
[M+H-H2O]+ 161.133030 135.9
[M+HCOO]- 223.133971 161.8
[M+CH3COO]- 237.149621 182.7
[M+Na-2H]- 199.110436 144.2
[M]+ 178.13522142 139.3
[M]- 178.13631858 139.3
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

patents stripe