CID 25138363

871814-52-7

Structural Information

Molecular Formula
C18H15N3O2
SMILES
CC(C)C1=NC2=C(C=CC(=C2)O)C(=O)N1C3=CC=C(C=C3)C#N
InChI
InChI=1S/C18H15N3O2/c1-11(2)17-20-16-9-14(22)7-8-15(16)18(23)21(17)13-5-3-12(10-19)4-6-13/h3-9,11,22H,1-2H3
InChIKey
JFPXRFIBKKSHGY-UHFFFAOYSA-N
Compound name
4-(7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

126
Patents

305.11642 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.12370 174.8
[M+Na]+ 328.10564 186.6
[M-H]- 304.10914 177.2
[M+NH4]+ 323.15024 185.8
[M+K]+ 344.07958 178.9
[M+H-H2O]+ 288.11368 159.2
[M+HCOO]- 350.11462 189.2
[M+CH3COO]- 364.13027 183.8
[M+Na-2H]- 326.09109 177.5
[M]+ 305.11587 170.6
[M]- 305.11697 170.6
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