CID 11252239

(1r,2s,5r)-5-methyl-2-(propan-2-yl)cyclohexane-1-carbaldehyde

Structural Information

Molecular Formula
C11H20O
SMILES
C[C@@H]1CC[C@H]([C@@H](C1)C=O)C(C)C
InChI
InChI=1S/C11H20O/c1-8(2)11-5-4-9(3)6-10(11)7-12/h7-11H,4-6H2,1-3H3/t9-,10+,11+/m1/s1
InChIKey
AUABNXZOGNPUSY-VWYCJHECSA-N
Compound name
(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

168.15141 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.158686 139.1
[M+Na]+ 191.140628 144.5
[M-H]- 167.144134 142.2
[M+NH4]+ 186.185233 160.0
[M+K]+ 207.114568 143.3
[M+H-H2O]+ 151.148670 134.0
[M+HCOO]- 213.149611 158.1
[M+CH3COO]- 227.165261 182.8
[M+Na-2H]- 189.126076 140.8
[M]+ 168.15086142 136.4
[M]- 168.15195858 136.4
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