CID 568158

Butyl 3-hydroxy-2-methylidenebutanoate

Structural Information

Molecular Formula
C9H16O3
SMILES
CCCCOC(=O)C(=C)C(C)O
InChI
InChI=1S/C9H16O3/c1-4-5-6-12-9(11)7(2)8(3)10/h8,10H,2,4-6H2,1,3H3
InChIKey
BGBNIHUXOLZWIB-UHFFFAOYSA-N
Compound name
butyl 3-hydroxy-2-methylidenebutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

172.10994 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.117216 140.2
[M+Na]+ 195.099158 145.7
[M-H]- 171.102664 138.8
[M+NH4]+ 190.143763 159.8
[M+K]+ 211.073098 145.4
[M+H-H2O]+ 155.107200 135.5
[M+HCOO]- 217.108141 159.7
[M+CH3COO]- 231.123791 179.6
[M+Na-2H]- 193.084606 141.4
[M]+ 172.10939142 141.6
[M]- 172.11048858 141.6
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