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]+ 402.10198 187.1
[M+Na]+ 424.08392 195.2
[M-H]- 400.08742 188.0
[M+NH4]+ 419.12852 193.7
[M+K]+ 440.05786 193.8
[M+H-H2O]+ 384.09196 174.3
[M+HCOO]- 446.09290 203.6
[M+CH3COO]- 460.10855 228.1
[M+Na-2H]- 422.06937 188.8
[M]+ 401.09415 188.8
[M]- 401.09525 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.