CID 502190

[1,2,4]triazolo[1,5-a]pyrimidin-5(4h)-one, 7-(4-nitrophenyl)-6,7-dihydro-2-propyl-

Structural Information

Molecular Formula
C14H15N5O3
SMILES
CCCC1=NN2C(CC(=O)NC2=N1)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C14H15N5O3/c1-2-3-12-15-14-16-13(20)8-11(18(14)17-12)9-4-6-10(7-5-9)19(21)22/h4-7,11H,2-3,8H2,1H3,(H,15,16,17,20)
InChIKey
PTAAZWZJYLNFOR-UHFFFAOYSA-N
Compound name
7-(4-nitrophenyl)-2-propyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

301.1175 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.12478 168.6
[M+Na]+ 324.10672 175.6
[M-H]- 300.11022 170.1
[M+NH4]+ 319.15132 179.3
[M+K]+ 340.08066 166.3
[M+H-H2O]+ 284.11476 163.1
[M+HCOO]- 346.11570 185.1
[M+CH3COO]- 360.13135 196.1
[M+Na-2H]- 322.09217 174.0
[M]+ 301.11695 165.1
[M]- 301.11805 165.1
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.