CID 118265565

1839619-50-9

Structural Information

Molecular Formula
C17H8F6N4S
SMILES
C1=CC(=C(C=C1NC(=S)NC2=CC(=C(C=C2)C#N)C(F)(F)F)C(F)(F)F)C#N
InChI
InChI=1S/C17H8F6N4S/c18-16(19,20)13-5-11(3-1-9(13)7-24)26-15(28)27-12-4-2-10(8-25)14(6-12)17(21,22)23/h1-6H,(H2,26,27,28)
InChIKey
OATHXQGUCIUHLS-UHFFFAOYSA-N
Compound name
1,3-bis[4-cyano-3-(trifluoromethyl)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

414.03738 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.04466 192.8
[M+Na]+ 437.02660 197.9
[M+NH4]+ 432.07120 190.8
[M+K]+ 453.00054 188.3
[M-H]- 413.03010 180.9
[M+Na-2H]- 435.01205 190.4
[M]+ 414.03683 189.4
[M]- 414.03793 189.4
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

patents stripe