CID 135450272

168152-96-3

Structural Information

Molecular Formula
C22H21N5O2
SMILES
CCCC1=C(C(=O)NC2=NN=CN12)CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)N
InChI
InChI=1S/C22H21N5O2/c1-2-5-19-18(21(29)25-22-26-24-13-27(19)22)12-14-8-10-15(11-9-14)16-6-3-4-7-17(16)20(23)28/h3-4,6-11,13H,2,5,12H2,1H3,(H2,23,28)(H,25,26,29)
InChIKey
WNFVZZVKAUYMFL-UHFFFAOYSA-N
Compound name
2-[4-[(7-oxo-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)methyl]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.16953 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.17681 194.8
[M+Na]+ 410.15875 204.4
[M-H]- 386.16225 199.8
[M+NH4]+ 405.20335 202.3
[M+K]+ 426.13269 195.9
[M+H-H2O]+ 370.16679 183.3
[M+HCOO]- 432.16773 212.7
[M+CH3COO]- 446.18338 203.5
[M+Na-2H]- 408.14420 196.7
[M]+ 387.16898 196.2
[M]- 387.17008 196.2
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

No patent data available for this compound.