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]+ 253.03745 149.4
[M+Na]+ 275.01939 160.6
[M-H]- 251.02289 150.5
[M+NH4]+ 270.06399 165.5
[M+K]+ 290.99333 155.5
[M+H-H2O]+ 235.02743 142.8
[M+HCOO]- 297.02837 164.4
[M+CH3COO]- 311.04402 189.7
[M+Na-2H]- 273.00484 155.7
[M]+ 252.02962 153.3
[M]- 252.03072 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.