CID 86680876

Dtxsid501035912

Structural Information

Molecular Formula
C12H20O
SMILES
CC(C)[C@@H]1CCC(=CC1)CCC=O
InChI
InChI=1S/C12H20O/c1-10(2)12-7-5-11(6-8-12)4-3-9-13/h5,9-10,12H,3-4,6-8H2,1-2H3/t12-/m0/s1
InChIKey
VZZSYXAVGYODQG-LBPRGKRZSA-N
Compound name
3-[(4R)-4-propan-2-ylcyclohexen-1-yl]propanal
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

33
Patents

180.15141 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.15869 142.8
[M+Na]+ 203.14063 147.9
[M-H]- 179.14413 145.6
[M+NH4]+ 198.18523 163.0
[M+K]+ 219.11457 146.1
[M+H-H2O]+ 163.14867 137.1
[M+HCOO]- 225.14961 162.9
[M+CH3COO]- 239.16526 184.3
[M+Na-2H]- 201.12608 145.6
[M]+ 180.15086 141.5
[M]- 180.15196 141.5
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