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]+ 391.132216 189.4
[M+Na]+ 413.114158 194.0
[M-H]- 389.117664 196.5
[M+NH4]+ 408.158763 198.4
[M+K]+ 429.088098 190.0
[M+H-H2O]+ 373.122200 179.9
[M+HCOO]- 435.123141 202.1
[M+CH3COO]- 449.138791 217.3
[M+Na-2H]- 411.099606 190.1
[M]+ 390.12439142 189.3
[M]- 390.12548858 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.