CID 24847589

Urea, 1-((4-oxo-(3h)-quinazolinyl)methylmalonyl)-, hydrochloride

Structural Information

Molecular Formula
C13H12N4O4
SMILES
C1=CC=C2C(=C1)C(=O)N(C=N2)CC(=O)CC(=O)NC(=O)N
InChI
InChI=1S/C13H12N4O4/c14-13(21)16-11(19)5-8(18)6-17-7-15-10-4-2-1-3-9(10)12(17)20/h1-4,7H,5-6H2,(H3,14,16,19,21)
InChIKey
RNKYHUBLHGFPHT-UHFFFAOYSA-N
Compound name
N-carbamoyl-3-oxo-4-(4-oxoquinazolin-3-yl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.08585 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.093126 161.7
[M+Na]+ 311.075068 168.8
[M-H]- 287.078574 163.3
[M+NH4]+ 306.119673 174.4
[M+K]+ 327.049008 166.1
[M+H-H2O]+ 271.083110 153.1
[M+HCOO]- 333.084051 182.2
[M+CH3COO]- 347.099701 204.9
[M+Na-2H]- 309.060516 166.4
[M]+ 288.08530142 162.1
[M]- 288.08639858 162.1
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.