CID 131751904

Marmelolactone a

Structural Information

Molecular Formula
C10H14O2
SMILES
CC1CC(OC1=O)/C=C\C(=C)C
InChI
InChI=1S/C10H14O2/c1-7(2)4-5-9-6-8(3)10(11)12-9/h4-5,8-9H,1,6H2,2-3H3/b5-4-
InChIKey
VOJBXZDIFIJUKD-PLNGDYQASA-N
Compound name
3-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

166.09938 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.10666 136.2
[M+Na]+ 189.08860 143.7
[M-H]- 165.09210 140.3
[M+NH4]+ 184.13320 157.6
[M+K]+ 205.06254 142.7
[M+H-H2O]+ 149.09664 131.8
[M+HCOO]- 211.09758 157.3
[M+CH3COO]- 225.11323 179.0
[M+Na-2H]- 187.07405 138.2
[M]+ 166.09883 135.7
[M]- 166.09993 135.7
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