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]+ 179.14305 141.4
[M+Na]+ 201.12499 146.9
[M-H]- 177.12849 144.3
[M+NH4]+ 196.16959 161.7
[M+K]+ 217.09893 144.6
[M+H-H2O]+ 161.13303 135.9
[M+HCOO]- 223.13397 161.8
[M+CH3COO]- 237.14962 182.7
[M+Na-2H]- 199.11044 144.2
[M]+ 178.13522 139.3
[M]- 178.13632 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