CID 470503

Chembl339354

Structural Information

Molecular Formula
C16H12F3N3S
SMILES
C1=CC=C2C=C(C=CC2=C1)CSC3=NC(=CC(=N3)N)C(F)(F)F
InChI
InChI=1S/C16H12F3N3S/c17-16(18,19)13-8-14(20)22-15(21-13)23-9-10-5-6-11-3-1-2-4-12(11)7-10/h1-8H,9H2,(H2,20,21,22)
InChIKey
OHJJJXKRCBKRQV-UHFFFAOYSA-N
Compound name
2-(naphthalen-2-ylmethylsulfanyl)-6-(trifluoromethyl)pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

335.0704 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.07768 172.7
[M+Na]+ 358.05962 182.9
[M-H]- 334.06312 173.4
[M+NH4]+ 353.10422 185.0
[M+K]+ 374.03356 174.9
[M+H-H2O]+ 318.06766 161.3
[M+HCOO]- 380.06860 184.1
[M+CH3COO]- 394.08425 182.2
[M+Na-2H]- 356.04507 176.6
[M]+ 335.06985 170.3
[M]- 335.07095 170.3
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

patents stripe