CID 11327995

134605-66-6

Structural Information

Molecular Formula
C17H14ClF3N2O6
SMILES
CC(C)(C(=O)O)OC(=O)C1=C(C=CC(=C1)N2C(=O)C=C(N(C2=O)C)C(F)(F)F)Cl
InChI
InChI=1S/C17H14ClF3N2O6/c1-16(2,14(26)27)29-13(25)9-6-8(4-5-10(9)18)23-12(24)7-11(17(19,20)21)22(3)15(23)28/h4-7H,1-3H3,(H,26,27)
InChIKey
VXHXJKCQOGHORX-UHFFFAOYSA-N
Compound name
2-[2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoyl]oxy-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

17
Patents

434.04926 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.05654 186.2
[M+Na]+ 457.03848 197.8
[M-H]- 433.04198 187.0
[M+NH4]+ 452.08308 194.0
[M+K]+ 473.01242 193.2
[M+H-H2O]+ 417.04652 176.7
[M+HCOO]- 479.04746 194.5
[M+CH3COO]- 493.06311 223.9
[M+Na-2H]- 455.02393 186.9
[M]+ 434.04871 190.2
[M]- 434.04981 190.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.