CID 462592

Chembl413110

Structural Information

Molecular Formula
C15H11F3N4S
SMILES
C1=CC2=C(C(=C1)SC3=CC=C(C=C3)C(F)(F)F)C(=NC(=N2)N)N
InChI
InChI=1S/C15H11F3N4S/c16-15(17,18)8-4-6-9(7-5-8)23-11-3-1-2-10-12(11)13(19)22-14(20)21-10/h1-7H,(H4,19,20,21,22)
InChIKey
LILLTLNILPONLP-UHFFFAOYSA-N
Compound name
5-[4-(trifluoromethyl)phenyl]sulfanylquinazoline-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

336.06564 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.07292 172.1
[M+Na]+ 359.05486 182.7
[M-H]- 335.05836 172.8
[M+NH4]+ 354.09946 184.0
[M+K]+ 375.02880 174.6
[M+H-H2O]+ 319.06290 161.0
[M+HCOO]- 381.06384 184.2
[M+CH3COO]- 395.07949 181.5
[M+Na-2H]- 357.04031 175.7
[M]+ 336.06509 168.3
[M]- 336.06619 168.3
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

No patent data available for this compound.