CID 89808643

M2698

Structural Information

Molecular Formula
C21H19ClF3N5O
SMILES
C1CN(C1)C[C@H](C2=CC(=C(C=C2)Cl)C(F)(F)F)NC3=NC=NC4=C3C=CC=C4C(=O)N
InChI
InChI=1S/C21H19ClF3N5O/c22-16-6-5-12(9-15(16)21(23,24)25)17(10-30-7-2-8-30)29-20-14-4-1-3-13(19(26)31)18(14)27-11-28-20/h1,3-6,9,11,17H,2,7-8,10H2,(H2,26,31)(H,27,28,29)/t17-/m1/s1
InChIKey
HXAUJHZZPCBFPN-QGZVFWFLSA-N
Compound name
4-[[(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]amino]quinazoline-8-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

556
Patents

449.12302 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.13030 200.2
[M+Na]+ 472.11224 206.0
[M+NH4]+ 467.15684 200.3
[M+K]+ 488.08618 201.7
[M-H]- 448.11574 197.6
[M+Na-2H]- 470.09769 202.4
[M]+ 449.12247 199.1
[M]- 449.12357 199.1
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