CID 93199

Myrac aldehyde

Structural Information

Molecular Formula
C13H20O
SMILES
CC(=CCCC1=CCC(CC1)C=O)C
InChI
InChI=1S/C13H20O/c1-11(2)4-3-5-12-6-8-13(10-14)9-7-12/h4,6,10,13H,3,5,7-9H2,1-2H3
InChIKey
MQBIZQLCHSZBOI-UHFFFAOYSA-N
Compound name
4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

4407
Patents

192.15141 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.15869 146.1
[M+Na]+ 215.14063 151.1
[M-H]- 191.14413 148.8
[M+NH4]+ 210.18523 165.7
[M+K]+ 231.11457 148.5
[M+H-H2O]+ 175.14867 140.3
[M+HCOO]- 237.14961 166.1
[M+CH3COO]- 251.16526 185.7
[M+Na-2H]- 213.12608 148.3
[M]+ 192.15086 144.3
[M]- 192.15196 144.3
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