CID 124007

127792-75-0

Structural Information

Molecular Formula

C₁₂H₁₃N₃O

SMILES

C1CNCC=C1C2=CNC3=C2NC(=O)C=C3

InChI

InChI=1S/C12H13N3O/c16-11-2-1-10-12(15-11)9(7-14-10)8-3-5-13-6-4-8/h1-3,7,13-14H,4-6H2,(H,15,16)

InChIKey

PJYVGMRFPFNZCT-UHFFFAOYSA-N

Compound name

3-(1,2,3,6-tetrahydropyridin-4-yl)-1,4-dihydropyrrolo[3,2-b]pyridin-5-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 122
References: 93
Patents: 215.10587 Da
Monoisotopic Mass: -0.1
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]+	216.113146	146.6
[M+Na]+	238.095088	155.3
[M-H]-	214.098594	146.6
[M+NH4]+	233.139693	161.8
[M+K]+	254.069028	148.2
[M+H-H2O]+	198.103130	138.5
[M+HCOO]-	260.104071	162.7
[M+CH3COO]-	274.119721	157.4
[M+Na-2H]-	236.080536	152.1
[M]+	215.10532142	140.8
[M]-	215.10641858	140.8

Literature stripe

literature stripe

Patent stripe

patents stripe