CID 478230

1-[3,5-bis(trifluoromethyl)phenyl]-3-(cyclohexylcarbamoylamino)urea

Structural Information

Molecular Formula
C16H18F6N4O2
SMILES
C1CCC(CC1)NC(=O)NNC(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C16H18F6N4O2/c17-15(18,19)9-6-10(16(20,21)22)8-12(7-9)24-14(28)26-25-13(27)23-11-4-2-1-3-5-11/h6-8,11H,1-5H2,(H2,23,25,27)(H2,24,26,28)
InChIKey
VKMJFFLUGVFHPV-UHFFFAOYSA-N
Compound name
1-[3,5-bis(trifluoromethyl)phenyl]-3-(cyclohexylcarbamoylamino)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.1334 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.14068 186.7
[M+Na]+ 435.12262 189.5
[M-H]- 411.12612 184.5
[M+NH4]+ 430.16722 195.5
[M+K]+ 451.09656 185.6
[M+H-H2O]+ 395.13066 173.7
[M+HCOO]- 457.13160 199.4
[M+CH3COO]- 471.14725 228.8
[M+Na-2H]- 433.10807 187.4
[M]+ 412.13285 171.9
[M]- 412.13395 171.9
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.