CID 2803772

N,n'-bis[3,5-bis(trifluoromethyl)phenyl]thiourea

Structural Information

Molecular Formula
C17H8F12N2S
SMILES
C1=C(C=C(C=C1C(F)(F)F)NC(=S)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C17H8F12N2S/c18-14(19,20)7-1-8(15(21,22)23)4-11(3-7)30-13(32)31-12-5-9(16(24,25)26)2-10(6-12)17(27,28)29/h1-6H,(H2,30,31,32)
InChIKey
RWXWQJYJWJNJNW-UHFFFAOYSA-N
Compound name
1,3-bis[3,5-bis(trifluoromethyl)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

100
Patents

500.02167 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.02895 199.9
[M+Na]+ 523.01089 209.3
[M-H]- 499.01439 192.1
[M+NH4]+ 518.05549 206.7
[M+K]+ 538.98483 200.9
[M+H-H2O]+ 483.01893 182.9
[M+HCOO]- 545.01987 200.2
[M+CH3COO]- 559.03552 239.5
[M+Na-2H]- 520.99634 197.7
[M]+ 500.02112 183.6
[M]- 500.02222 183.6
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