CID 478236

1-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-1-(2-hydroxybutyl)-3-[4-(trifluoromethyl)phenyl]urea

Structural Information

Molecular Formula
C21H19F9N4O3
SMILES
CCC(CN(C(=O)NC1=CC=C(C=C1)C(F)(F)F)NC(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)O
InChI
InChI=1S/C21H19F9N4O3/c1-2-16(35)10-34(18(37)32-14-5-3-11(4-6-14)19(22,23)24)33-17(36)31-15-8-12(20(25,26)27)7-13(9-15)21(28,29)30/h3-9,16,35H,2,10H2,1H3,(H,32,37)(H2,31,33,36)
InChIKey
BRXOSVYGEZSCQH-UHFFFAOYSA-N
Compound name
1-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-1-(2-hydroxybutyl)-3-[4-(trifluoromethyl)phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.13135 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.13863 216.6
[M+Na]+ 569.12057 220.9
[M-H]- 545.12407 211.7
[M+NH4]+ 564.16517 220.1
[M+K]+ 585.09451 217.3
[M+H-H2O]+ 529.12861 200.9
[M+HCOO]- 591.12955 225.2
[M+CH3COO]- 605.14520 254.7
[M+Na-2H]- 567.10602 214.5
[M]+ 546.13080 203.7
[M]- 546.13190 203.7
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.