CID 63820

4(3h)-quinazolinone, 3-(4-(m-nitrophenyl)-1-piperazinylmethyl)-, dihydrochloride

Structural Information

Molecular Formula
C19H19N5O3
SMILES
C1CN(CCN1CN2C=NC3=CC=CC=C3C2=O)C4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C19H19N5O3/c25-19-17-6-1-2-7-18(17)20-13-23(19)14-21-8-10-22(11-9-21)15-4-3-5-16(12-15)24(26)27/h1-7,12-13H,8-11,14H2
InChIKey
KXGBQAZWINUEHH-UHFFFAOYSA-N
Compound name
3-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.1488 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.15608 186.1
[M+Na]+ 388.13802 191.1
[M-H]- 364.14152 190.6
[M+NH4]+ 383.18262 191.8
[M+K]+ 404.11196 180.6
[M+H-H2O]+ 348.14606 177.0
[M+HCOO]- 410.14700 200.7
[M+CH3COO]- 424.16265 210.5
[M+Na-2H]- 386.12347 193.1
[M]+ 365.14825 180.8
[M]- 365.14935 180.8
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.