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

10
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 195.1
[M+Na]+ 437.02660 203.8
[M-H]- 413.03010 194.3
[M+NH4]+ 432.07120 201.4
[M+K]+ 453.00054 198.8
[M+H-H2O]+ 397.03464 175.7
[M+HCOO]- 459.03558 198.1
[M+CH3COO]- 473.05123 242.6
[M+Na-2H]- 435.01205 191.7
[M]+ 414.03683 181.4
[M]- 414.03793 181.4
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