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]+ 335.18663 182.0
[M+Na]+ 357.16857 190.5
[M-H]- 333.17207 188.6
[M+NH4]+ 352.21317 193.9
[M+K]+ 373.14251 183.2
[M+H-H2O]+ 317.17661 171.0
[M+HCOO]- 379.17755 200.0
[M+CH3COO]- 393.19320 191.8
[M+Na-2H]- 355.15402 183.1
[M]+ 334.17880 179.8
[M]- 334.17990 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.