CID 3354132

Maltol isobutyrate

Structural Information

Molecular Formula
C10H12O4
SMILES
CC1=C(C(=O)C=CO1)OC(=O)C(C)C
InChI
InChI=1S/C10H12O4/c1-6(2)10(12)14-9-7(3)13-5-4-8(9)11/h4-6H,1-3H3
InChIKey
VSBHYRPUJHEOBE-UHFFFAOYSA-N
Compound name
(2-methyl-4-oxopyran-3-yl) 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

724
Patents

196.07356 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.08084 137.6
[M+Na]+ 219.06278 146.6
[M-H]- 195.06628 142.8
[M+NH4]+ 214.10738 156.2
[M+K]+ 235.03672 147.4
[M+H-H2O]+ 179.07082 132.0
[M+HCOO]- 241.07176 160.4
[M+CH3COO]- 255.08741 184.3
[M+Na-2H]- 217.04823 142.7
[M]+ 196.07301 142.5
[M]- 196.07411 142.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe