CID 34214

Brn 1242296

Structural Information

Molecular Formula
C10H12O4
SMILES
CC(=O)C1CC(OC1=O)COCC#C
InChI
InChI=1S/C10H12O4/c1-3-4-13-6-8-5-9(7(2)11)10(12)14-8/h1,8-9H,4-6H2,2H3
InChIKey
PHHLHJFEMHHPKL-UHFFFAOYSA-N
Compound name
3-acetyl-5-(prop-2-ynoxymethyl)oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.07356 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.08084 137.5
[M+Na]+ 219.06278 147.4
[M-H]- 195.06628 140.2
[M+NH4]+ 214.10738 155.3
[M+K]+ 235.03672 145.7
[M+H-H2O]+ 179.07082 126.5
[M+HCOO]- 241.07176 153.6
[M+CH3COO]- 255.08741 191.0
[M+Na-2H]- 217.04823 139.6
[M]+ 196.07301 134.7
[M]- 196.07411 134.7
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

No patent data available for this compound.