CID 478231

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

Structural Information

Molecular Formula
C16H12F6N4O2
SMILES
C1=CC=C(C=C1)NC(=O)NNC(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C16H12F6N4O2/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/h1-8H,(H2,23,25,27)(H2,24,26,28)
InChIKey
HFQLDTBFLKVCKN-UHFFFAOYSA-N
Compound name
1-[3,5-bis(trifluoromethyl)phenyl]-3-(phenylcarbamoylamino)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.08646 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.09374 184.5
[M+Na]+ 429.07568 190.2
[M-H]- 405.07918 183.6
[M+NH4]+ 424.12028 193.8
[M+K]+ 445.04962 185.7
[M+H-H2O]+ 389.08372 171.2
[M+HCOO]- 451.08466 201.4
[M+CH3COO]- 465.10031 227.6
[M+Na-2H]- 427.06113 187.8
[M]+ 406.08591 173.9
[M]- 406.08701 173.9
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.