CID 478235

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

Structural Information

Molecular Formula
C22H18F12N4O3
SMILES
CCC(CN(C(=O)NC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)NC(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)O
InChI
InChI=1S/C22H18F12N4O3/c1-2-16(39)9-38(18(41)36-15-7-12(21(29,30)31)4-13(8-15)22(32,33)34)37-17(40)35-14-5-10(19(23,24)25)3-11(6-14)20(26,27)28/h3-8,16,39H,2,9H2,1H3,(H,36,41)(H2,35,37,40)
InChIKey
WIHMZNDPSXBQNH-UHFFFAOYSA-N
Compound name
3-[3,5-bis(trifluoromethyl)phenyl]-1-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-1-(2-hydroxybutyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

614.1187 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.12598 228.8
[M+Na]+ 637.10792 234.4
[M-H]- 613.11142 221.1
[M+NH4]+ 632.15252 230.0
[M+K]+ 653.08186 230.2
[M+H-H2O]+ 597.11596 211.6
[M+HCOO]- 659.11690 232.5
[M+CH3COO]- 673.13255 265.4
[M+Na-2H]- 635.09337 225.5
[M]+ 614.11815 212.0
[M]- 614.11925 212.0
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.