CID 9549284

Sl327

Structural Information

Molecular Formula
C16H12F3N3S
SMILES
C1=CC=C(C(=C1)/C(=C(\N)/SC2=CC=C(C=C2)N)/C#N)C(F)(F)F
InChI
InChI=1S/C16H12F3N3S/c17-16(18,19)14-4-2-1-3-12(14)13(9-20)15(22)23-11-7-5-10(21)6-8-11/h1-8H,21-22H2/b15-13+
InChIKey
JLOXTZFYJNCPIS-FYWRMAATSA-N
Compound name
(Z)-3-amino-3-(4-aminophenyl)sulfanyl-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

111
References

189
Patents

335.0704 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.07768 182.2
[M+Na]+ 358.05962 190.5
[M-H]- 334.06312 183.0
[M+NH4]+ 353.10422 193.4
[M+K]+ 374.03356 183.7
[M+H-H2O]+ 318.06766 165.9
[M+HCOO]- 380.06860 191.7
[M+CH3COO]- 394.08425 220.9
[M+Na-2H]- 356.04507 179.8
[M]+ 335.06985 170.9
[M]- 335.07095 170.9
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