CID 155820663

Methyl 2-(4-oxooxan-2-yl)acetate

Structural Information

Molecular Formula
C8H12O4
SMILES
COC(=O)CC1CC(=O)CCO1
InChI
InChI=1S/C8H12O4/c1-11-8(10)5-7-4-6(9)2-3-12-7/h7H,2-5H2,1H3
InChIKey
CDOJHYCAKKLNIS-UHFFFAOYSA-N
Compound name
methyl 2-(4-oxooxan-2-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

172.07356 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.080836 133.9
[M+Na]+ 195.062778 139.9
[M-H]- 171.066284 137.7
[M+NH4]+ 190.107383 152.8
[M+K]+ 211.036718 141.2
[M+H-H2O]+ 155.070820 128.4
[M+HCOO]- 217.071761 153.9
[M+CH3COO]- 231.087411 177.1
[M+Na-2H]- 193.048226 139.0
[M]+ 172.07301142 133.9
[M]- 172.07410858 133.9
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