CID 122917

32643-00-8

Structural Information

Molecular Formula
C21H28N2O5S
SMILES
CCCCNC1=C(C(=CC(=C1)C(=O)OCCCC)S(=O)(=O)N)OC2=CC=CC=C2
InChI
InChI=1S/C21H28N2O5S/c1-3-5-12-23-18-14-16(21(24)27-13-6-4-2)15-19(29(22,25)26)20(18)28-17-10-8-7-9-11-17/h7-11,14-15,23H,3-6,12-13H2,1-2H3,(H2,22,25,26)
InChIKey
FUBXAOXPLXHBPG-UHFFFAOYSA-N
Compound name
butyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

420.1719 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.17918 200.0
[M+Na]+ 443.16112 204.3
[M-H]- 419.16462 205.3
[M+NH4]+ 438.20572 209.4
[M+K]+ 459.13506 199.8
[M+H-H2O]+ 403.16916 190.6
[M+HCOO]- 465.17010 216.9
[M+CH3COO]- 479.18575 228.4
[M+Na-2H]- 441.14657 200.2
[M]+ 420.17135 205.9
[M]- 420.17245 205.9
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