CID 5486849

Cytogenin

Structural Information

Molecular Formula
C11H10O5
SMILES
COC1=CC(=C2C(=C1)C=C(OC2=O)CO)O
InChI
InChI=1S/C11H10O5/c1-15-7-2-6-3-8(5-12)16-11(14)10(6)9(13)4-7/h2-4,12-13H,5H2,1H3
InChIKey
CAWNOJXNAUEIGB-UHFFFAOYSA-N
Compound name
8-hydroxy-3-(hydroxymethyl)-6-methoxyisochromen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

116
Patents

222.05283 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.06011 141.8
[M+Na]+ 245.04205 152.7
[M-H]- 221.04555 145.7
[M+NH4]+ 240.08665 159.3
[M+K]+ 261.01599 151.2
[M+H-H2O]+ 205.05009 136.2
[M+HCOO]- 267.05103 162.9
[M+CH3COO]- 281.06668 184.4
[M+Na-2H]- 243.02750 149.6
[M]+ 222.05228 146.4
[M]- 222.05338 146.4
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