CID 131770015

Triazolopyridinone epoxide

Structural Information

Molecular Formula
C19H22ClN5O2
SMILES
C1CN(CCN1CCCN2C(=O)N3C=CC4C(C3=N2)O4)C5=CC(=CC=C5)Cl
InChI
InChI=1S/C19H22ClN5O2/c20-14-3-1-4-15(13-14)23-11-9-22(10-12-23)6-2-7-25-19(26)24-8-5-16-17(27-16)18(24)21-25/h1,3-5,8,13,16-17H,2,6-7,9-12H2
InChIKey
QFERKVDPWYTEPE-UHFFFAOYSA-N
Compound name
9-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-oxa-7,9,10-triazatricyclo[5.3.0.02,4]deca-1(10),5-dien-8-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

387.1462 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.153476 206.1
[M+Na]+ 410.135418 216.7
[M-H]- 386.138924 210.5
[M+NH4]+ 405.180023 209.2
[M+K]+ 426.109358 208.6
[M+H-H2O]+ 370.143460 193.8
[M+HCOO]- 432.144401 212.7
[M+CH3COO]- 446.160051 212.8
[M+Na-2H]- 408.120866 205.0
[M]+ 387.14565142 209.7
[M]- 387.14674858 209.7
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

No patent data available for this compound.