CID 478234

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

Structural Information

Molecular Formula
C18H13F9N4O2
SMILES
CN(C(=O)NC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)NC(=O)NC2=CC=C(C=C2)C(F)(F)F
InChI
InChI=1S/C18H13F9N4O2/c1-31(30-14(32)28-12-4-2-9(3-5-12)16(19,20)21)15(33)29-13-7-10(17(22,23)24)6-11(8-13)18(25,26)27/h2-8H,1H3,(H,29,33)(H2,28,30,32)
InChIKey
AEQDRMUPGHXOBD-UHFFFAOYSA-N
Compound name
3-[3,5-bis(trifluoromethyl)phenyl]-1-methyl-1-[[4-(trifluoromethyl)phenyl]carbamoylamino]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.08948 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.09676 202.6
[M+Na]+ 511.07870 209.2
[M-H]- 487.08220 199.6
[M+NH4]+ 506.12330 209.3
[M+K]+ 527.05264 205.2
[M+H-H2O]+ 471.08674 187.0
[M+HCOO]- 533.08768 214.4
[M+CH3COO]- 547.10333 245.4
[M+Na-2H]- 509.06415 202.9
[M]+ 488.08893 189.7
[M]- 488.09003 189.7
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.