CID 70240244

Schembl7963327

Structural Information

Molecular Formula

C₁₄H₁₄ClN₃O₂

SMILES

C1CCN2C(=C(C(=C2C3=C[N+](=CC=C3)[O-])Cl)C(=O)N)C1

InChI

InChI=1S/C14H14ClN3O2/c15-12-11(14(16)19)10-5-1-2-7-18(10)13(12)9-4-3-6-17(20)8-9/h3-4,6,8H,1-2,5,7H2,(H2,16,19)

InChIKey

BYPUGCWAOMUKTI-UHFFFAOYSA-N

Compound name

2-chloro-3-(1-oxidopyridin-1-ium-3-yl)-5,6,7,8-tetrahydroindolizine-1-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 291.07745 Da
Monoisotopic Mass: 0.5
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]+	292.084726	166.2
[M+Na]+	314.066668	173.7
[M-H]-	290.070174	169.1
[M+NH4]+	309.111273	180.8
[M+K]+	330.040608	163.2
[M+H-H2O]+	274.074710	163.1
[M+HCOO]-	336.075651	179.7
[M+CH3COO]-	350.091301	192.0
[M+Na-2H]-	312.052116	169.2
[M]+	291.07690142	162.4
[M]-	291.07799858	162.4

Literature stripe

literature stripe

Patent stripe

patents stripe