CID 5280627

3,4-dehydro-6-hydroxymellein

Structural Information

Molecular Formula
C10H8O4
SMILES
CC1=CC2=CC(=CC(=C2C(=O)O1)O)O
InChI
InChI=1S/C10H8O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h2-4,11-12H,1H3
InChIKey
OHHKDUWFPNAEHQ-UHFFFAOYSA-N
Compound name
6,8-dihydroxy-3-methylisochromen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

22
Patents

192.04225 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.049526 134.2
[M+Na]+ 215.031468 145.7
[M-H]- 191.034974 138.3
[M+NH4]+ 210.076073 153.1
[M+K]+ 231.005408 143.7
[M+H-H2O]+ 175.039510 129.1
[M+HCOO]- 237.040451 155.4
[M+CH3COO]- 251.056101 179.1
[M+Na-2H]- 213.016916 142.4
[M]+ 192.04170142 137.0
[M]- 192.04279858 137.0
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