CID 443029

Azafenidin

Structural Information

Molecular Formula
C15H13Cl2N3O2
SMILES
C#CCOC1=C(C=C(C(=C1)N2C(=O)N3CCCCC3=N2)Cl)Cl
InChI
InChI=1S/C15H13Cl2N3O2/c1-2-7-22-13-9-12(10(16)8-11(13)17)20-15(21)19-6-4-3-5-14(19)18-20/h1,8-9H,3-7H2
InChIKey
XOEMATDHVZOBSG-UHFFFAOYSA-N
Compound name
2-(2,4-dichloro-5-prop-2-ynoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

16773
Patents

337.03848 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.04576 171.3
[M+Na]+ 360.02770 184.6
[M-H]- 336.03120 171.5
[M+NH4]+ 355.07230 183.2
[M+K]+ 376.00164 174.9
[M+H-H2O]+ 320.03574 156.4
[M+HCOO]- 382.03668 174.9
[M+CH3COO]- 396.05233 179.9
[M+Na-2H]- 358.01315 171.0
[M]+ 337.03793 168.9
[M]- 337.03903 168.9
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