CID 3053785

1-(3,4-dihydro-4-oxo-3-quinazolinylmethyl)-3-(4-methyl-1-piperazinylacetyl)urea 5hcl

Structural Information

Molecular Formula
C17H22N6O3
SMILES
CC1CN(CCN1C(=O)NCN2C=NC3=CC=CC=C3C2=O)CC(=O)N
InChI
InChI=1S/C17H22N6O3/c1-12-8-21(9-15(18)24)6-7-23(12)17(26)20-11-22-10-19-14-5-3-2-4-13(14)16(22)25/h2-5,10,12H,6-9,11H2,1H3,(H2,18,24)(H,20,26)
InChIKey
VQQKOAMQWJZRHV-UHFFFAOYSA-N
Compound name
4-(2-amino-2-oxoethyl)-2-methyl-N-[(4-oxoquinazolin-3-yl)methyl]piperazine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.17532 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.18260 185.9
[M+Na]+ 381.16454 191.5
[M-H]- 357.16804 187.2
[M+NH4]+ 376.20914 192.9
[M+K]+ 397.13848 186.7
[M+H-H2O]+ 341.17258 174.7
[M+HCOO]- 403.17352 199.8
[M+CH3COO]- 417.18917 220.0
[M+Na-2H]- 379.14999 188.0
[M]+ 358.17477 182.6
[M]- 358.17587 182.6
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.