CID 44192911

Clitocybin b

Structural Information

Molecular Formula
C15H13NO4
SMILES
COC1=CC(=CC2=C1CN(C2=O)C3=CC=C(C=C3)O)O
InChI
InChI=1S/C15H13NO4/c1-20-14-7-11(18)6-12-13(14)8-16(15(12)19)9-2-4-10(17)5-3-9/h2-7,17-18H,8H2,1H3
InChIKey
YVEOAUKGNOGKQT-UHFFFAOYSA-N
Compound name
6-hydroxy-2-(4-hydroxyphenyl)-4-methoxy-3H-isoindol-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

271.08447 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.09175 158.7
[M+Na]+ 294.07369 168.7
[M-H]- 270.07719 163.6
[M+NH4]+ 289.11829 175.6
[M+K]+ 310.04763 164.3
[M+H-H2O]+ 254.08173 151.9
[M+HCOO]- 316.08267 178.5
[M+CH3COO]- 330.09832 194.1
[M+Na-2H]- 292.05914 161.4
[M]+ 271.08392 160.1
[M]- 271.08502 160.1
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