CID 2818630

Ccg-251991

Structural Information

Molecular Formula
C19H21N3O7S
SMILES
CCOC(=O)C1=CC(=C(C=C1)N2CCOCC2)NS(=O)(=O)C3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C19H21N3O7S/c1-2-29-19(23)14-7-8-16(21-9-11-28-12-10-21)15(13-14)20-30(26,27)18-6-4-3-5-17(18)22(24)25/h3-8,13,20H,2,9-12H2,1H3
InChIKey
TUELUSFCKQBRTH-UHFFFAOYSA-N
Compound name
ethyl 4-morpholin-4-yl-3-[(2-nitrophenyl)sulfonylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

435.11002 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.117296 196.0
[M+Na]+ 458.099238 197.8
[M-H]- 434.102744 203.9
[M+NH4]+ 453.143843 200.6
[M+K]+ 474.073178 191.4
[M+H-H2O]+ 418.107280 190.1
[M+HCOO]- 480.108221 209.3
[M+CH3COO]- 494.123871 219.2
[M+Na-2H]- 456.084686 201.6
[M]+ 435.10947142 195.1
[M]- 435.11056858 195.1
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.