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 190.5
[M+Na]+ 427.05459 198.0
[M+NH4]+ 422.09919 191.9
[M+K]+ 443.02853 193.4
[M-H]- 403.05809 185.3
[M+Na-2H]- 425.04004 192.8
[M]+ 404.06482 190.0
[M]- 404.06592 190.0
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.