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 154.5
[M+Na]+ 280.05804 164.6
[M-H]- 256.06154 158.2
[M+NH4]+ 275.10264 171.3
[M+K]+ 296.03198 159.5
[M+H-H2O]+ 240.06608 148.3
[M+HCOO]- 302.06702 173.1
[M+CH3COO]- 316.08267 188.9
[M+Na-2H]- 278.04349 157.4
[M]+ 257.06827 153.9
[M]- 257.06937 153.9
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