CID 6100742

L-alanine, n-((4-oxo-3(4h)-quinazolinyl)methyl)-, dihydrochloride

Structural Information

Molecular Formula
C12H13N3O3
SMILES
C[C@@H](C(=O)O)NCN1C=NC2=CC=CC=C2C1=O
InChI
InChI=1S/C12H13N3O3/c1-8(12(17)18)13-6-15-7-14-10-5-3-2-4-9(10)11(15)16/h2-5,7-8,13H,6H2,1H3,(H,17,18)/t8-/m0/s1
InChIKey
OPBAXLAARYYWIM-QMMMGPOBSA-N
Compound name
(2S)-2-[(4-oxoquinazolin-3-yl)methylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.09569 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.102966 152.8
[M+Na]+ 270.084908 160.6
[M-H]- 246.088414 153.6
[M+NH4]+ 265.129513 167.3
[M+K]+ 286.058848 157.5
[M+H-H2O]+ 230.092950 144.9
[M+HCOO]- 292.093891 172.1
[M+CH3COO]- 306.109541 194.4
[M+Na-2H]- 268.070356 159.1
[M]+ 247.09514142 153.5
[M]- 247.09623858 153.5
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.