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]pyridin-2-yl]-3-ethylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

411.98163 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.98891 171.2
[M+Na]+ 434.97085 182.5
[M-H]- 410.97435 173.5
[M+NH4]+ 430.01545 186.4
[M+K]+ 450.94479 169.0
[M+H-H2O]+ 394.97889 168.1
[M+HCOO]- 456.97983 181.7
[M+CH3COO]- 470.99548 214.6
[M+Na-2H]- 432.95630 174.6
[M]+ 411.98108 187.0
[M]- 411.98218 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