CID 72417

L-738,372

Structural Information

Molecular Formula
C18H14ClN3O
SMILES
C1CC1[C@@]2(C3=C(C=CC(=C3)Cl)NC(=O)N2)C#CC4=CC=CC=N4
InChI
InChI=1S/C18H14ClN3O/c19-13-6-7-16-15(11-13)18(12-4-5-12,22-17(23)21-16)9-8-14-3-1-2-10-20-14/h1-3,6-7,10-12H,4-5H2,(H2,21,22,23)/t18-/m1/s1
InChIKey
VQWNFBGVGJSEIS-GOSISDBHSA-N
Compound name
(4S)-6-chloro-4-cyclopropyl-4-(2-pyridin-2-ylethynyl)-1,3-dihydroquinazolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

43
Patents

323.08255 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.08983 176.2
[M+Na]+ 346.07177 192.7
[M-H]- 322.07527 178.7
[M+NH4]+ 341.11637 184.2
[M+K]+ 362.04571 178.1
[M+H-H2O]+ 306.07981 163.8
[M+HCOO]- 368.08075 182.7
[M+CH3COO]- 382.09640 184.4
[M+Na-2H]- 344.05722 180.5
[M]+ 323.08200 171.0
[M]- 323.08310 171.0
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.