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

19
Patents

194.16707 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.174346 145.6
[M+Na]+ 217.156288 153.0
[M-H]- 193.159794 149.2
[M+NH4]+ 212.200893 169.4
[M+K]+ 233.130228 151.1
[M+H-H2O]+ 177.164330 141.4
[M+HCOO]- 239.165271 167.5
[M+CH3COO]- 253.180921 187.7
[M+Na-2H]- 215.141736 147.2
[M]+ 194.16652142 147.4
[M]- 194.16761858 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