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 171.7
[M+Na]+ 381.05026 176.5
[M-H]- 357.05376 165.4
[M+NH4]+ 376.09486 181.9
[M+K]+ 397.02420 171.5
[M+H-H2O]+ 341.05830 161.9
[M+HCOO]- 403.05924 179.9
[M+CH3COO]- 417.07489 207.5
[M+Na-2H]- 379.03571 172.6
[M]+ 358.06049 166.6
[M]- 358.06159 166.6
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.