CID 25112175

Clitocybin a

Structural Information

Molecular Formula
C14H11NO4
SMILES
C1C2=C(C=C(C=C2O)O)C(=O)N1C3=CC=C(C=C3)O
InChI
InChI=1S/C14H11NO4/c16-9-3-1-8(2-4-9)15-7-12-11(14(15)19)5-10(17)6-13(12)18/h1-6,16-18H,7H2
InChIKey
PFNJFMLPBCRODX-UHFFFAOYSA-N
Compound name
4,6-dihydroxy-2-(4-hydroxyphenyl)-3H-isoindol-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

7
Patents

257.06882 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.07610 156.1
[M+Na]+ 280.05804 169.2
[M+NH4]+ 275.10264 163.2
[M+K]+ 296.03198 165.6
[M-H]- 256.06154 157.9
[M+Na-2H]- 278.04349 161.0
[M]+ 257.06827 158.3
[M]- 257.06937 158.3
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