CID 3043906

Benzonitrile, 2-(2-methyl-4-oxo-3(4h)-quinazolinyl)-, monohydrochloride

Structural Information

Molecular Formula
C16H11N3O
SMILES
CC1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3C#N
InChI
InChI=1S/C16H11N3O/c1-11-18-14-8-4-3-7-13(14)16(20)19(11)15-9-5-2-6-12(15)10-17/h2-9H,1H3
InChIKey
ZWFKHMRTCUBAPH-UHFFFAOYSA-N
Compound name
2-(2-methyl-4-oxoquinazolin-3-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

261.0902 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.09748 162.1
[M+Na]+ 284.07942 174.9
[M-H]- 260.08292 165.6
[M+NH4]+ 279.12402 175.3
[M+K]+ 300.05336 166.9
[M+H-H2O]+ 244.08746 146.3
[M+HCOO]- 306.08840 179.2
[M+CH3COO]- 320.10405 172.6
[M+Na-2H]- 282.06487 168.0
[M]+ 261.08965 157.9
[M]- 261.09075 157.9
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

patents stripe