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]+ 388.15348 206.1
[M+Na]+ 410.13542 216.7
[M-H]- 386.13892 210.5
[M+NH4]+ 405.18002 209.2
[M+K]+ 426.10936 208.6
[M+H-H2O]+ 370.14346 193.8
[M+HCOO]- 432.14440 212.7
[M+CH3COO]- 446.16005 212.8
[M+Na-2H]- 408.12087 205.0
[M]+ 387.14565 209.7
[M]- 387.14675 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.