CID 3235425

959551-10-1

Structural Information

Molecular Formula
C20H14F3N3S
SMILES
C1=CC=C(C(=C1)C2=NC3=CC=CC=C3C(=N2)NCC4=CC=CS4)C(F)(F)F
InChI
InChI=1S/C20H14F3N3S/c21-20(22,23)16-9-3-1-7-14(16)19-25-17-10-4-2-8-15(17)18(26-19)24-12-13-6-5-11-27-13/h1-11H,12H2,(H,24,25,26)
InChIKey
QBDAEJRHUCSSPR-UHFFFAOYSA-N
Compound name
N-(thiophen-2-ylmethyl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

6
Patents

385.08606 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.09334 185.4
[M+Na]+ 408.07528 196.5
[M-H]- 384.07878 190.5
[M+NH4]+ 403.11988 197.6
[M+K]+ 424.04922 187.6
[M+H-H2O]+ 368.08332 173.7
[M+HCOO]- 430.08426 200.0
[M+CH3COO]- 444.09991 195.3
[M+Na-2H]- 406.06073 188.9
[M]+ 385.08551 185.6
[M]- 385.08661 185.6
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