CID 46783124

55290-66-9

Structural Information

Molecular Formula
C19H22ClN5O2
SMILES
C1C[N+](CCN1C2=CC(=CC=C2)Cl)(CCCN3C(=O)N4C=CC=CC4=N3)[O-]
InChI
InChI=1S/C19H22ClN5O2/c20-16-5-3-6-17(15-16)22-10-13-25(27,14-11-22)12-4-9-24-19(26)23-8-2-1-7-18(23)21-24/h1-3,5-8,15H,4,9-14H2
InChIKey
WPWLJYFNNKOAFU-UHFFFAOYSA-N
Compound name
2-[3-[4-(3-chlorophenyl)-1-oxidopiperazin-1-ium-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

387.1462 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.153476 190.5
[M+Na]+ 410.135418 198.4
[M-H]- 386.138924 192.6
[M+NH4]+ 405.180023 199.0
[M+K]+ 426.109358 185.7
[M+H-H2O]+ 370.143460 181.8
[M+HCOO]- 432.144401 199.4
[M+CH3COO]- 446.160051 206.5
[M+Na-2H]- 408.120866 195.3
[M]+ 387.14565142 188.5
[M]- 387.14674858 188.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe