CID 136927122

Laccarin

Structural Information

Molecular Formula

C₁₀H₁₄N₂O₂

SMILES

CC1CCN=C\2C1NC(=O)/C2=C(/C)\O

InChI

InChI=1S/C10H14N2O2/c1-5-3-4-11-9-7(6(2)13)10(14)12-8(5)9/h5,8,13H,3-4H2,1-2H3,(H,12,14)/b7-6-

InChIKey

VJFIILVPPZGOTO-SREVYHEPSA-N

Compound name

(3Z)-3-(1-hydroxyethylidene)-7-methyl-5,6,7,7a-tetrahydro-1H-pyrrolo[3,2-b]pyridin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 194.10553 Da
Monoisotopic Mass: 1.0
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]+	195.112806	144.6
[M+Na]+	217.094748	152.1
[M-H]-	193.098254	143.6
[M+NH4]+	212.139353	163.1
[M+K]+	233.068688	148.3
[M+H-H2O]+	177.102790	138.6
[M+HCOO]-	239.103731	159.2
[M+CH3COO]-	253.119381	179.2
[M+Na-2H]-	215.080196	145.5
[M]+	194.10498142	139.3
[M]-	194.10607858	139.3

Literature stripe

literature stripe

Patent stripe

patents stripe