CID 1889662

330551-79-6

Structural Information

Molecular Formula
C18H10ClF3N2S2
SMILES
C1=CSC(=C1)C2=NC(=C(C(=C2)C(F)(F)F)C#N)SCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H10ClF3N2S2/c19-12-5-3-11(4-6-12)10-26-17-13(9-23)14(18(20,21)22)8-15(24-17)16-2-1-7-25-16/h1-8H,10H2
InChIKey
XOULUVBUXKOVNU-UHFFFAOYSA-N
Compound name
2-[(4-chlorophenyl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.9926 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.99988 194.0
[M+Na]+ 432.98182 207.9
[M-H]- 408.98532 198.3
[M+NH4]+ 428.02642 206.0
[M+K]+ 448.95576 198.0
[M+H-H2O]+ 392.98986 178.5
[M+HCOO]- 454.99080 196.3
[M+CH3COO]- 469.00645 202.2
[M+Na-2H]- 430.96727 190.6
[M]+ 409.99205 191.3
[M]- 409.99315 191.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.