CID 63528

4(3h)-quinazolinone, 6-amino-2-(1-pyrrolidinylmethyl)-3-(o-tolyl)-, dioxalate, hydrate

Structural Information

Molecular Formula
C20H22N4O
SMILES
CC1=CC=CC=C1N2C(=NC3=C(C2=O)C=C(C=C3)N)CN4CCCC4
InChI
InChI=1S/C20H22N4O/c1-14-6-2-3-7-18(14)24-19(13-23-10-4-5-11-23)22-17-9-8-15(21)12-16(17)20(24)25/h2-3,6-9,12H,4-5,10-11,13,21H2,1H3
InChIKey
ATIOEMYKSQJZQX-UHFFFAOYSA-N
Compound name
6-amino-3-(2-methylphenyl)-2-(pyrrolidin-1-ylmethyl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.17935 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.186626 182.0
[M+Na]+ 357.168568 190.5
[M-H]- 333.172074 188.6
[M+NH4]+ 352.213173 193.9
[M+K]+ 373.142508 183.2
[M+H-H2O]+ 317.176610 171.0
[M+HCOO]- 379.177551 200.0
[M+CH3COO]- 393.193201 191.8
[M+Na-2H]- 355.154016 183.1
[M]+ 334.17880142 179.8
[M]- 334.17989858 179.8
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.