CID 44192910

Clitocybin c

Structural Information

Molecular Formula

C₁₆H₁₅NO₄

SMILES

COC1=CC2=C(CN(C2=O)C3=CC=C(C=C3)O)C(=C1)OC

InChI

InChI=1S/C16H15NO4/c1-20-12-7-13-14(15(8-12)21-2)9-17(16(13)19)10-3-5-11(18)6-4-10/h3-8,18H,9H2,1-2H3

InChIKey

JBUWVMIJVWZMCM-UHFFFAOYSA-N

Compound name

2-(4-hydroxyphenyl)-4,6-dimethoxy-3H-isoindol-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 285.1001 Da
Monoisotopic Mass: 2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	286.10738	162.9
[M+Na]+	308.08932	172.9
[M-H]-	284.09282	169.0
[M+NH4]+	303.13392	180.0
[M+K]+	324.06326	169.1
[M+H-H2O]+	268.09736	155.6
[M+HCOO]-	330.09830	183.9
[M+CH3COO]-	344.11395	199.4
[M+Na-2H]-	306.07477	165.5
[M]+	285.09955	166.5
[M]-	285.10065	166.5

Literature stripe

literature stripe

Patent stripe

patents stripe