CID 100975558

In-kt982

Structural Information

Molecular Formula
C15H14F3N5O5
SMILES
COC1=CC(=NC(=N1)N(C2=C(C=CC(=N2)C(F)(F)F)C(=O)OC)C(=O)N)OC
InChI
InChI=1S/C15H14F3N5O5/c1-26-9-6-10(27-2)22-14(21-9)23(13(19)25)11-7(12(24)28-3)4-5-8(20-11)15(16,17)18/h4-6H,1-3H3,(H2,19,25)
InChIKey
GTGWYNJXQLSSQM-UHFFFAOYSA-N
Compound name
methyl 2-[carbamoyl-(4,6-dimethoxypyrimidin-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

401.0947 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.101976 187.1
[M+Na]+ 424.083918 195.2
[M-H]- 400.087424 188.0
[M+NH4]+ 419.128523 193.7
[M+K]+ 440.057858 193.8
[M+H-H2O]+ 384.091960 174.3
[M+HCOO]- 446.092901 203.6
[M+CH3COO]- 460.108551 228.1
[M+Na-2H]- 422.069366 188.8
[M]+ 401.09415142 188.8
[M]- 401.09524858 188.8
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.