CID 3069553

Urea, n-(4-fluoro-3-((trifluoromethyl)thio)phenyl)-n'-(2-hydroxy-1,1-bis(hydroxymethyl)ethyl)-

Structural Information

Molecular Formula
C12H14F4N2O4S
SMILES
C1=CC(=C(C=C1NC(=O)NC(CO)(CO)CO)SC(F)(F)F)F
InChI
InChI=1S/C12H14F4N2O4S/c13-8-2-1-7(3-9(8)23-12(14,15)16)17-10(22)18-11(4-19,5-20)6-21/h1-3,19-21H,4-6H2,(H2,17,18,22)
InChIKey
MWJITOHLJQTIDT-UHFFFAOYSA-N
Compound name
1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[4-fluoro-3-(trifluoromethylsulfanyl)phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.06104 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.06832 175.1
[M+Na]+ 381.05026 177.2
[M+NH4]+ 376.09486 176.1
[M+K]+ 397.02420 174.5
[M-H]- 357.05376 168.0
[M+Na-2H]- 379.03571 174.2
[M]+ 358.06049 173.0
[M]- 358.06159 173.0
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.