CID 1259115

443105-09-7

Structural Information

Molecular Formula
C16H15F3N2O5S
SMILES
COC1=CC=CC=C1C2=CC(=NC(=N2)S(=O)(=O)CCCC(=O)O)C(F)(F)F
InChI
InChI=1S/C16H15F3N2O5S/c1-26-12-6-3-2-5-10(12)11-9-13(16(17,18)19)21-15(20-11)27(24,25)8-4-7-14(22)23/h2-3,5-6,9H,4,7-8H2,1H3,(H,22,23)
InChIKey
CRTONYYTUQIFLW-UHFFFAOYSA-N
Compound name
4-[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

404.06537 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.07265 187.3
[M+Na]+ 427.05459 195.6
[M-H]- 403.05809 186.4
[M+NH4]+ 422.09919 194.9
[M+K]+ 443.02853 190.5
[M+H-H2O]+ 387.06263 176.2
[M+HCOO]- 449.06357 195.8
[M+CH3COO]- 463.07922 215.2
[M+Na-2H]- 425.04004 188.7
[M]+ 404.06482 189.3
[M]- 404.06592 189.3
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.