CID 5463767

Isobutyl 3,4-epoxybutyrate

Structural Information

Molecular Formula
C8H14O3
SMILES
CC(C)COC(=O)CC1CO1
InChI
InChI=1S/C8H14O3/c1-6(2)4-11-8(9)3-7-5-10-7/h6-7H,3-5H2,1-2H3
InChIKey
KLQCEQLRGRMLBI-UHFFFAOYSA-N
Compound name
2-methylpropyl 2-(oxiran-2-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

158.0943 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.10158 135.0
[M+Na]+ 181.08352 143.4
[M-H]- 157.08702 140.4
[M+NH4]+ 176.12812 150.0
[M+K]+ 197.05746 143.8
[M+H-H2O]+ 141.09156 128.9
[M+HCOO]- 203.09250 156.5
[M+CH3COO]- 217.10815 181.1
[M+Na-2H]- 179.06897 140.3
[M]+ 158.09375 141.2
[M]- 158.09485 141.2
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