CID 11525116

752239-85-3

Structural Information

Molecular Formula
C21H23N3O6S
SMILES
C[C@@H](CO)OC1=CC(=CC(=C1)OC2=CC=C(C=C2)S(=O)(=O)C)C(=O)NC3=NN(C=C3)C
InChI
InChI=1S/C21H23N3O6S/c1-14(13-25)29-17-10-15(21(26)22-20-8-9-24(2)23-20)11-18(12-17)30-16-4-6-19(7-5-16)31(3,27)28/h4-12,14,25H,13H2,1-3H3,(H,22,23,26)/t14-/m0/s1
InChIKey
RIIDAVMUCMIWKP-AWEZNQCLSA-N
Compound name
3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-(4-methylsulfonylphenoxy)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

621
Patents

445.13077 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.13805 202.5
[M+Na]+ 468.11999 212.4
[M+NH4]+ 463.16459 205.7
[M+K]+ 484.09393 209.0
[M-H]- 444.12349 204.0
[M+Na-2H]- 466.10544 207.9
[M]+ 445.13022 204.4
[M]- 445.13132 204.4
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