CID 86575563

5-(hydroxymethyl)-3,7-dimethyl-1h-isochromene-6,8-diol

Structural Information

Molecular Formula
C12H14O4
SMILES
CC1=CC2=C(CO1)C(=C(C(=C2CO)O)C)O
InChI
InChI=1S/C12H14O4/c1-6-3-8-9(4-13)11(14)7(2)12(15)10(8)5-16-6/h3,13-15H,4-5H2,1-2H3
InChIKey
XZLGYKUVTNYKGT-UHFFFAOYSA-N
Compound name
5-(hydroxymethyl)-3,7-dimethyl-1H-isochromene-6,8-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

222.0892 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.09648 146.8
[M+Na]+ 245.07842 156.5
[M-H]- 221.08192 149.1
[M+NH4]+ 240.12302 163.9
[M+K]+ 261.05236 154.1
[M+H-H2O]+ 205.08646 141.7
[M+HCOO]- 267.08740 164.1
[M+CH3COO]- 281.10305 185.2
[M+Na-2H]- 243.06387 151.7
[M]+ 222.08865 148.1
[M]- 222.08975 148.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.