CID 2400441

2-[2-(chloromethyl)-4-oxo-3,4-dihydroquinazolin-3-yl]acetonitrile

Structural Information

Molecular Formula
C11H8ClN3O
SMILES
C1=CC=C2C(=C1)C(=O)N(C(=N2)CCl)CC#N
InChI
InChI=1S/C11H8ClN3O/c12-7-10-14-9-4-2-1-3-8(9)11(16)15(10)6-5-13/h1-4H,6-7H2
InChIKey
TVWOMMUOMALGMM-UHFFFAOYSA-N
Compound name
2-[2-(chloromethyl)-4-oxoquinazolin-3-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

233.03558 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.04286 147.1
[M+Na]+ 256.02480 160.4
[M-H]- 232.02830 148.1
[M+NH4]+ 251.06940 162.6
[M+K]+ 271.99874 153.5
[M+H-H2O]+ 216.03284 133.4
[M+HCOO]- 278.03378 160.7
[M+CH3COO]- 292.04943 158.4
[M+Na-2H]- 254.01025 154.0
[M]+ 233.03503 145.4
[M]- 233.03613 145.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.