CID 3070397

86398-81-4

Structural Information

Molecular Formula
C25H31ClF3N3O2
SMILES
CC(C)COCC(CN(C1=CC=CC(=C1)C(F)(F)F)C(=O)NC2=CC(=CC=C2)Cl)N3CCCC3
InChI
InChI=1S/C25H31ClF3N3O2/c1-18(2)16-34-17-23(31-11-3-4-12-31)15-32(22-10-5-7-19(13-22)25(27,28)29)24(33)30-21-9-6-8-20(26)14-21/h5-10,13-14,18,23H,3-4,11-12,15-17H2,1-2H3,(H,30,33)
InChIKey
CMPUMOSTTOLAEW-UHFFFAOYSA-N
Compound name
3-(3-chlorophenyl)-1-[3-(2-methylpropoxy)-2-pyrrolidin-1-ylpropyl]-1-[3-(trifluoromethyl)phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

497.2057 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.21298 218.3
[M+Na]+ 520.19492 220.1
[M-H]- 496.19842 222.6
[M+NH4]+ 515.23952 225.8
[M+K]+ 536.16886 214.7
[M+H-H2O]+ 480.20296 205.8
[M+HCOO]- 542.20390 227.8
[M+CH3COO]- 556.21955 244.6
[M+Na-2H]- 518.18037 213.0
[M]+ 497.20515 216.7
[M]- 497.20625 216.7
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.