CID 6455034

65114-03-6

Structural Information

Molecular Formula
C13H22O
SMILES
CC1=CCC(C1(C)C)CCC(C)C=O
InChI
InChI=1S/C13H22O/c1-10(9-14)5-7-12-8-6-11(2)13(12,3)4/h6,9-10,12H,5,7-8H2,1-4H3
InChIKey
QLWDKMHMOKIPHQ-UHFFFAOYSA-N
Compound name
2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)butanal
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

20
Patents

194.16707 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.17435 145.6
[M+Na]+ 217.15629 153.0
[M-H]- 193.15979 149.2
[M+NH4]+ 212.20089 169.4
[M+K]+ 233.13023 151.1
[M+H-H2O]+ 177.16433 141.4
[M+HCOO]- 239.16527 167.5
[M+CH3COO]- 253.18092 187.7
[M+Na-2H]- 215.14174 147.2
[M]+ 194.16652 147.4
[M]- 194.16762 147.4
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