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

11
Patents

158.0943 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.101576 134.7
[M+Na]+ 181.083518 144.2
[M-H]- 157.087024 140.3
[M+NH4]+ 176.128123 150.0
[M+K]+ 197.057458 144.1
[M+H-H2O]+ 141.091560 128.7
[M+HCOO]- 203.092501 157.0
[M+CH3COO]- 217.108151 181.4
[M+Na-2H]- 179.068966 140.5
[M]+ 158.09375142 141.8
[M]- 158.09484858 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