CID 600902

7-hydroxy-2,2-dimethyl-3,4-dihydro-2h-1-benzopyran-4-one

Structural Information

Molecular Formula
C11H12O3
SMILES
CC1(CC(=O)C2=C(O1)C=C(C=C2)O)C
InChI
InChI=1S/C11H12O3/c1-11(2)6-9(13)8-4-3-7(12)5-10(8)14-11/h3-5,12H,6H2,1-2H3
InChIKey
PHEWNYMTGPOCOP-UHFFFAOYSA-N
Compound name
7-hydroxy-2,2-dimethyl-3H-chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

160
Patents

192.07864 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.08592 137.4
[M+Na]+ 215.06786 147.1
[M-H]- 191.07136 142.0
[M+NH4]+ 210.11246 158.7
[M+K]+ 231.04180 145.7
[M+H-H2O]+ 175.07590 132.6
[M+HCOO]- 237.07684 156.8
[M+CH3COO]- 251.09249 181.2
[M+Na-2H]- 213.05331 145.5
[M]+ 192.07809 138.0
[M]- 192.07919 138.0
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