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
1
Annotation Hits

0
References

22
Patents

222.16199 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.16927 150.8
[M+Na]+ 245.15121 158.7
[M-H]- 221.15471 155.5
[M+NH4]+ 240.19581 168.8
[M+K]+ 261.12515 158.0
[M+H-H2O]+ 205.15925 145.5
[M+HCOO]- 267.16019 171.1
[M+CH3COO]- 281.17584 192.5
[M+Na-2H]- 243.13666 155.7
[M]+ 222.16144 155.1
[M]- 222.16254 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