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

3
Patents

387.1462 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.15348 190.5
[M+Na]+ 410.13542 198.4
[M-H]- 386.13892 192.6
[M+NH4]+ 405.18002 199.0
[M+K]+ 426.10936 185.7
[M+H-H2O]+ 370.14346 181.8
[M+HCOO]- 432.14440 199.4
[M+CH3COO]- 446.16005 206.5
[M+Na-2H]- 408.12087 195.3
[M]+ 387.14565 188.5
[M]- 387.14675 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