CID 1931188

332110-04-0

Structural Information

Molecular Formula
C18H10BrF3N2S2
SMILES
C1=CSC(=C1)C2=NC(=C(C(=C2)C(F)(F)F)C#N)SCC3=CC=C(C=C3)Br
InChI
InChI=1S/C18H10BrF3N2S2/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
ZTZQECIOIHQRMC-UHFFFAOYSA-N
Compound name
2-[(4-bromophenyl)methylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.94208 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.94936 186.5
[M+Na]+ 476.93130 203.1
[M-H]- 452.93480 192.1
[M+NH4]+ 471.97590 200.1
[M+K]+ 492.90524 187.2
[M+H-H2O]+ 436.93934 177.4
[M+HCOO]- 498.94028 194.1
[M+CH3COO]- 512.95593 196.9
[M+Na-2H]- 474.91675 186.0
[M]+ 453.94153 198.8
[M]- 453.94263 198.8
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.