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]+ 289.09313 161.7
[M+Na]+ 311.07507 168.8
[M-H]- 287.07857 163.3
[M+NH4]+ 306.11967 174.4
[M+K]+ 327.04901 166.1
[M+H-H2O]+ 271.08311 153.1
[M+HCOO]- 333.08405 182.2
[M+CH3COO]- 347.09970 204.9
[M+Na-2H]- 309.06052 166.4
[M]+ 288.08530 162.1
[M]- 288.08640 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.