CID 3009663

6-acetyl-5-hydroxy-2-methyl-2-hydroxymethyl-2h-chromene

Structural Information

Molecular Formula
C13H14O4
SMILES
CC(=O)C1=C(C2=C(C=C1)OC(C=C2)(C)CO)O
InChI
InChI=1S/C13H14O4/c1-8(15)9-3-4-11-10(12(9)16)5-6-13(2,7-14)17-11/h3-6,14,16H,7H2,1-2H3
InChIKey
JKVQMJIPYGVPFF-UHFFFAOYSA-N
Compound name
1-[5-hydroxy-2-(hydroxymethyl)-2-methylchromen-6-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

234.0892 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.09648 149.4
[M+Na]+ 257.07842 158.4
[M-H]- 233.08192 152.7
[M+NH4]+ 252.12302 168.1
[M+K]+ 273.05236 156.7
[M+H-H2O]+ 217.08646 144.5
[M+HCOO]- 279.08740 167.2
[M+CH3COO]- 293.10305 187.6
[M+Na-2H]- 255.06387 155.8
[M]+ 234.08865 151.2
[M]- 234.08975 151.2
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

No patent data available for this compound.