CID 466487

Schembl9539767

Structural Information

Molecular Formula
C17H13ClN2O
SMILES
CN1C(=O)NC2=C(C1(C#C)C3=CC=CC=C3)C=C(C=C2)Cl
InChI
InChI=1S/C17H13ClN2O/c1-3-17(12-7-5-4-6-8-12)14-11-13(18)9-10-15(14)19-16(21)20(17)2/h1,4-11H,2H3,(H,19,21)
InChIKey
DNSXMAFYRHBGOV-UHFFFAOYSA-N
Compound name
6-chloro-4-ethynyl-3-methyl-4-phenyl-1H-quinazolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

296.07166 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.07894 169.2
[M+Na]+ 319.06088 182.2
[M-H]- 295.06438 170.4
[M+NH4]+ 314.10548 183.1
[M+K]+ 335.03482 170.9
[M+H-H2O]+ 279.06892 155.3
[M+HCOO]- 341.06986 176.3
[M+CH3COO]- 355.08551 178.1
[M+Na-2H]- 317.04633 172.5
[M]+ 296.07111 162.7
[M]- 296.07221 162.7
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

patents stripe