CID 502199

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

Structural Information

Molecular Formula
C21H15N5O3
SMILES
C1C(N2C(=NC(=N2)C3=CC4=CC=CC=C4C=C3)NC1=O)C5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C21H15N5O3/c27-19-12-18(14-7-9-17(10-8-14)26(28)29)25-21(22-19)23-20(24-25)16-6-5-13-3-1-2-4-15(13)11-16/h1-11,18H,12H2,(H,22,23,24,27)
InChIKey
XMRCLWNSPCDLHR-UHFFFAOYSA-N
Compound name
2-naphthalen-2-yl-7-(4-nitrophenyl)-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

385.1175 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.12478 188.4
[M+Na]+ 408.10672 195.6
[M-H]- 384.11022 194.1
[M+NH4]+ 403.15132 195.6
[M+K]+ 424.08066 183.5
[M+H-H2O]+ 368.11476 180.4
[M+HCOO]- 430.11570 204.1
[M+CH3COO]- 444.13135 212.3
[M+Na-2H]- 406.09217 195.4
[M]+ 385.11695 184.9
[M]- 385.11805 184.9
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.