CID 59208483

1031432-67-3

Structural Information

Molecular Formula
C12H12BrF3N4O2S
SMILES
CCNC(=O)NC1=NC=C(C(=C1)C2=NC(CS2)(C(F)(F)F)O)Br
InChI
InChI=1S/C12H12BrF3N4O2S/c1-2-17-10(21)19-8-3-6(7(13)4-18-8)9-20-11(22,5-23-9)12(14,15)16/h3-4,22H,2,5H2,1H3,(H2,17,18,19,21)
InChIKey
IQIKUODALKKGDE-UHFFFAOYSA-N
Compound name
1-[5-bromo-4-[4-hydroxy-4-(trifluoromethyl)-5H-1,3-thiazol-2-yl]-2-pyridinyl]-3-ethylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

411.98163 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.988906 171.2
[M+Na]+ 434.970848 182.5
[M-H]- 410.974354 173.5
[M+NH4]+ 430.015453 186.4
[M+K]+ 450.944788 169.0
[M+H-H2O]+ 394.978890 168.1
[M+HCOO]- 456.979831 181.7
[M+CH3COO]- 470.995481 214.6
[M+Na-2H]- 432.956296 174.6
[M]+ 411.98108142 187.0
[M]- 411.98217858 187.0
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

patents stripe