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)-2-pyridinyl]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]+ 330.080856 169.4
[M+Na]+ 352.062798 178.3
[M-H]- 328.066304 168.9
[M+NH4]+ 347.107403 178.2
[M+K]+ 368.036738 174.4
[M+H-H2O]+ 312.070840 157.3
[M+HCOO]- 374.071781 186.0
[M+CH3COO]- 388.087431 211.0
[M+Na-2H]- 350.048246 173.4
[M]+ 329.07303142 165.7
[M]- 329.07412858 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.