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

13
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

literature stripe

Patent stripe

patents stripe