CID 16061876

934762-68-2

Structural Information

Molecular Formula
C19H25F6N3O2S
SMILES
CC(C)(C)[S@@](=O)N[C@@H]1CCCC[C@H]1NC(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C19H25F6N3O2S/c1-17(2,3)31(30)28-15-7-5-4-6-14(15)27-16(29)26-13-9-11(18(20,21)22)8-12(10-13)19(23,24)25/h8-10,14-15,28H,4-7H2,1-3H3,(H2,26,27,29)/t14-,15-,31-/m1/s1
InChIKey
WMIJNZVQFOPOBW-ZHANGXNJSA-N
Compound name
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-[[(R)-tert-butylsulfinyl]amino]cyclohexyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

473.15717 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.16445 199.4
[M+Na]+ 496.14639 199.7
[M+NH4]+ 491.19099 199.5
[M+K]+ 512.12033 196.3
[M-H]- 472.14989 193.3
[M+Na-2H]- 494.13184 198.3
[M]+ 473.15662 197.3
[M]- 473.15772 197.3
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