CID 139596377

Htpu (ssre-020)

Structural Information

Molecular Formula
C12H10F3N5O3
SMILES
COC1=CC(=O)NC(=N1)N(C2=C(C=CC=N2)C(F)(F)F)C(=O)N
InChI
InChI=1S/C12H10F3N5O3/c1-23-8-5-7(21)18-11(19-8)20(10(16)22)9-6(12(13,14)15)3-2-4-17-9/h2-5H,1H3,(H2,16,22)(H,18,19,21)
InChIKey
ODQHIYXSGHVKLC-UHFFFAOYSA-N
Compound name
1-(4-methoxy-6-oxo-1H-pyrimidin-2-yl)-1-[3-(trifluoromethyl)pyridin-2-yl]urea
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

329.07358 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.08086 169.4
[M+Na]+ 352.06280 178.3
[M-H]- 328.06630 168.9
[M+NH4]+ 347.10740 178.2
[M+K]+ 368.03674 174.4
[M+H-H2O]+ 312.07084 157.3
[M+HCOO]- 374.07178 186.0
[M+CH3COO]- 388.08743 211.0
[M+Na-2H]- 350.04825 173.4
[M]+ 329.07303 165.7
[M]- 329.07413 165.7
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.