CID 3368161

Methyl 4-[2-amino-4-(piperidine-1-sulfonyl)phenoxy]benzoate

Structural Information

Molecular Formula
C19H22N2O5S
SMILES
COC(=O)C1=CC=C(C=C1)OC2=C(C=C(C=C2)S(=O)(=O)N3CCCCC3)N
InChI
InChI=1S/C19H22N2O5S/c1-25-19(22)14-5-7-15(8-6-14)26-18-10-9-16(13-17(18)20)27(23,24)21-11-3-2-4-12-21/h5-10,13H,2-4,11-12,20H2,1H3
InChIKey
KHOIAHNAKYMANE-UHFFFAOYSA-N
Compound name
methyl 4-(2-amino-4-piperidin-1-ylsulfonylphenoxy)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

390.12494 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.13222 189.4
[M+Na]+ 413.11416 194.0
[M-H]- 389.11766 196.5
[M+NH4]+ 408.15876 198.4
[M+K]+ 429.08810 190.0
[M+H-H2O]+ 373.12220 179.9
[M+HCOO]- 435.12314 202.1
[M+CH3COO]- 449.13879 217.3
[M+Na-2H]- 411.09961 190.1
[M]+ 390.12439 189.3
[M]- 390.12549 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.