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)-2-pyridinyl]sulfonyl]urea
Related CIDs

2D Structure

compound 2d structure
6
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]+ 394.042736 181.2
[M+Na]+ 416.024678 189.8
[M-H]- 392.028184 179.6
[M+NH4]+ 411.069283 187.2
[M+K]+ 431.998618 184.3
[M+H-H2O]+ 376.032720 169.9
[M+HCOO]- 438.033661 191.9
[M+CH3COO]- 452.049311 215.0
[M+Na-2H]- 414.010126 186.2
[M]+ 393.03491142 179.8
[M]- 393.03600858 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.