CID 496876

Nsc701651

Structural Information

Molecular Formula
C13H18O3
SMILES
CC1C(C(OC1=O)CC(=C)CCCC#C)O
InChI
InChI=1S/C13H18O3/c1-4-5-6-7-9(2)8-11-12(14)10(3)13(15)16-11/h1,10-12,14H,2,5-8H2,3H3
InChIKey
VJPQHRQHUZSTKG-UHFFFAOYSA-N
Compound name
4-hydroxy-3-methyl-5-(2-methylidenehept-6-ynyl)oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.1256 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.13288 148.6
[M+Na]+ 245.11482 157.8
[M-H]- 221.11832 150.0
[M+NH4]+ 240.15942 165.2
[M+K]+ 261.08876 154.3
[M+H-H2O]+ 205.12286 137.8
[M+HCOO]- 267.12380 162.3
[M+CH3COO]- 281.13945 196.0
[M+Na-2H]- 243.10027 148.1
[M]+ 222.12505 144.1
[M]- 222.12615 144.1
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

No patent data available for this compound.