CID 66877337

252366-36-2

Structural Information

Molecular Formula
C8H12O4
SMILES
COC(=O)CC(=O)C1CCCO1
InChI
InChI=1S/C8H12O4/c1-11-8(10)5-6(9)7-3-2-4-12-7/h7H,2-5H2,1H3
InChIKey
MTMWQZUNBMTJQT-UHFFFAOYSA-N
Compound name
methyl 3-oxo-3-(oxolan-2-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

172.07356 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.080836 136.2
[M+Na]+ 195.062778 141.9
[M-H]- 171.066284 139.9
[M+NH4]+ 190.107383 156.5
[M+K]+ 211.036718 143.4
[M+H-H2O]+ 155.070820 131.1
[M+HCOO]- 217.071761 157.2
[M+CH3COO]- 231.087411 176.5
[M+Na-2H]- 193.048226 139.3
[M]+ 172.07301142 137.1
[M]- 172.07410858 137.1
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