CID 24987

Butyric acid, 2,3-epoxy-, butyl ester

Structural Information

Molecular Formula
C8H14O3
SMILES
CCCCOC(=O)C1C(O1)C
InChI
InChI=1S/C8H14O3/c1-3-4-5-10-8(9)7-6(2)11-7/h6-7H,3-5H2,1-2H3
InChIKey
JMYWLBRCOSLRIH-UHFFFAOYSA-N
Compound name
butyl 3-methyloxirane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

158.0943 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.10158 134.7
[M+Na]+ 181.08352 144.2
[M-H]- 157.08702 140.3
[M+NH4]+ 176.12812 150.0
[M+K]+ 197.05746 144.1
[M+H-H2O]+ 141.09156 128.7
[M+HCOO]- 203.09250 157.0
[M+CH3COO]- 217.10815 181.4
[M+Na-2H]- 179.06897 140.5
[M]+ 158.09375 141.8
[M]- 158.09485 141.8
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