CID 18970429

4-methyl-6-(2,4,4-trimethylpentyl)-2h-pyran-2-one

Structural Information

Molecular Formula
C14H22O2
SMILES
CC1=CC(=O)OC(=C1)CC(C)CC(C)(C)C
InChI
InChI=1S/C14H22O2/c1-10-6-12(16-13(15)8-10)7-11(2)9-14(3,4)5/h6,8,11H,7,9H2,1-5H3
InChIKey
LMCDKONPVQNISE-UHFFFAOYSA-N
Compound name
4-methyl-6-(2,4,4-trimethylpentyl)pyran-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

25
Patents

222.16199 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.169266 150.8
[M+Na]+ 245.151208 158.7
[M-H]- 221.154714 155.5
[M+NH4]+ 240.195813 168.8
[M+K]+ 261.125148 158.0
[M+H-H2O]+ 205.159250 145.5
[M+HCOO]- 267.160191 171.1
[M+CH3COO]- 281.175841 192.5
[M+Na-2H]- 243.136656 155.7
[M]+ 222.16144142 155.1
[M]- 222.16253858 155.1
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