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

1
Patents

291.07745 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.08473 166.2
[M+Na]+ 314.06667 173.7
[M-H]- 290.07017 169.1
[M+NH4]+ 309.11127 180.8
[M+K]+ 330.04061 163.2
[M+H-H2O]+ 274.07471 163.1
[M+HCOO]- 336.07565 179.7
[M+CH3COO]- 350.09130 192.0
[M+Na-2H]- 312.05212 169.2
[M]+ 291.07690 162.4
[M]- 291.07800 162.4
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