CID 18898

Isomaltol

Structural Information

Molecular Formula
C6H6O3
SMILES
CC(=O)C1=C(C=CO1)O
InChI
InChI=1S/C6H6O3/c1-4(7)6-5(8)2-3-9-6/h2-3,8H,1H3
InChIKey
HPIGCVXMBGOWTF-UHFFFAOYSA-N
Compound name
1-(3-hydroxyfuran-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

54185
Patents

126.03169 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.03897 120.7
[M+Na]+ 149.02091 129.8
[M-H]- 125.02441 124.3
[M+NH4]+ 144.06551 142.8
[M+K]+ 164.99485 130.2
[M+H-H2O]+ 109.02895 116.4
[M+HCOO]- 171.02989 144.4
[M+CH3COO]- 185.04554 166.8
[M+Na-2H]- 147.00636 126.9
[M]+ 126.03114 122.3
[M]- 126.03224 122.3
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