CID 478237

1-(1,3-benzothiazol-2-yl)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]urea

Structural Information

Molecular Formula
C25H13F12N5O2S
SMILES
C1=CC=C2C(=C1)N=C(S2)N(C(=O)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)NC(=O)NC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C25H13F12N5O2S/c26-22(27,28)11-5-12(23(29,30)31)8-15(7-11)38-19(43)41-42(21-40-17-3-1-2-4-18(17)45-21)20(44)39-16-9-13(24(32,33)34)6-14(10-16)25(35,36)37/h1-10H,(H,39,44)(H2,38,41,43)
InChIKey
UQABPGAMMMCNSJ-UHFFFAOYSA-N
Compound name
1-(1,3-benzothiazol-2-yl)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

675.0598 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.06708 238.4
[M+Na]+ 698.04902 246.6
[M-H]- 674.05252 235.1
[M+NH4]+ 693.09362 239.6
[M+K]+ 714.02296 239.5
[M+H-H2O]+ 658.05706 220.6
[M+HCOO]- 720.05800 240.4
[M+CH3COO]- 734.07365 272.2
[M+Na-2H]- 696.03447 239.2
[M]+ 675.05925 227.6
[M]- 675.06035 227.6
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.