CID 155971097

Methyl 2-(chloromethyl)-4-oxo-3,4-dihydroquinazoline-6-carboxylate

Structural Information

Molecular Formula
C11H9ClN2O3
SMILES
COC(=O)C1=CC2=C(C=C1)N=C(NC2=O)CCl
InChI
InChI=1S/C11H9ClN2O3/c1-17-11(16)6-2-3-8-7(4-6)10(15)14-9(5-12)13-8/h2-4H,5H2,1H3,(H,13,14,15)
InChIKey
XFVGYXHBLNISRL-UHFFFAOYSA-N
Compound name
methyl 2-(chloromethyl)-4-oxo-3H-quinazoline-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.03017 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.037446 149.4
[M+Na]+ 275.019388 160.6
[M-H]- 251.022894 150.5
[M+NH4]+ 270.063993 165.5
[M+K]+ 290.993328 155.5
[M+H-H2O]+ 235.027430 142.8
[M+HCOO]- 297.028371 164.4
[M+CH3COO]- 311.044021 189.7
[M+Na-2H]- 273.004836 155.7
[M]+ 252.02962142 153.3
[M]- 252.03071858 153.3
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.