CID 44240744

929562-28-7

Structural Information

Molecular Formula
C16H11F4N3OS
SMILES
C1=CC(=C(C=C1NC2=NC(=C(S2)CO)C3=CC=NC=C3)C(F)(F)F)F
InChI
InChI=1S/C16H11F4N3OS/c17-12-2-1-10(7-11(12)16(18,19)20)22-15-23-14(13(8-24)25-15)9-3-5-21-6-4-9/h1-7,24H,8H2,(H,22,23)
InChIKey
JBSVHWCIKVSTTH-UHFFFAOYSA-N
Compound name
[2-[4-fluoro-3-(trifluoromethyl)anilino]-4-pyridin-4-yl-1,3-thiazol-5-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

41
Patents

369.0559 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.06318 177.4
[M+Na]+ 392.04512 187.8
[M-H]- 368.04862 179.2
[M+NH4]+ 387.08972 188.7
[M+K]+ 408.01906 179.9
[M+H-H2O]+ 352.05316 165.6
[M+HCOO]- 414.05410 189.7
[M+CH3COO]- 428.06975 212.3
[M+Na-2H]- 390.03057 177.4
[M]+ 369.05535 174.7
[M]- 369.05645 174.7
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