CID 139594374

Hmtu (ssre-006)

Structural Information

Molecular Formula
C12H10F3N5O5S
SMILES
COC1=CC(=O)NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC=N2)C(F)(F)F
InChI
InChI=1S/C12H10F3N5O5S/c1-25-8-5-7(21)17-10(18-8)19-11(22)20-26(23,24)9-6(12(13,14)15)3-2-4-16-9/h2-5H,1H3,(H3,17,18,19,20,21,22)
InChIKey
BMXUAZSPKJIZRF-UHFFFAOYSA-N
Compound name
1-(4-methoxy-6-oxo-1H-pyrimidin-2-yl)-3-[3-(trifluoromethyl)pyridin-2-yl]sulfonylurea
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

393.03546 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.04274 181.2
[M+Na]+ 416.02468 189.8
[M-H]- 392.02818 179.6
[M+NH4]+ 411.06928 187.2
[M+K]+ 431.99862 184.3
[M+H-H2O]+ 376.03272 169.9
[M+HCOO]- 438.03366 191.9
[M+CH3COO]- 452.04931 215.0
[M+Na-2H]- 414.01013 186.2
[M]+ 393.03491 179.8
[M]- 393.03601 179.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.