CID 478232

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

Structural Information

Molecular Formula
C12H12F6N4O3
SMILES
C1=C(C=C(C=C1C(F)(F)F)NC(=O)NNC(=O)NCCO)C(F)(F)F
InChI
InChI=1S/C12H12F6N4O3/c13-11(14,15)6-3-7(12(16,17)18)5-8(4-6)20-10(25)22-21-9(24)19-1-2-23/h3-5,23H,1-2H2,(H2,19,21,24)(H2,20,22,25)
InChIKey
ITYDSQUIHMDKJD-UHFFFAOYSA-N
Compound name
1-[3,5-bis(trifluoromethyl)phenyl]-3-(2-hydroxyethylcarbamoylamino)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.08136 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.08864 174.3
[M+Na]+ 397.07058 179.7
[M-H]- 373.07408 169.0
[M+NH4]+ 392.11518 184.4
[M+K]+ 413.04452 176.6
[M+H-H2O]+ 357.07862 162.3
[M+HCOO]- 419.07956 189.8
[M+CH3COO]- 433.09521 220.0
[M+Na-2H]- 395.05603 176.5
[M]+ 374.08081 163.7
[M]- 374.08191 163.7
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.