CID 3067496

Brn 5160937

Structural Information

Molecular Formula
C16H21N3O7S
SMILES
CCCCNC(=O)C(=O)NS(=O)(=O)C1=CC=C(C=C1)NC(=O)C(=O)OCC
InChI
InChI=1S/C16H21N3O7S/c1-3-5-10-17-13(20)14(21)19-27(24,25)12-8-6-11(7-9-12)18-15(22)16(23)26-4-2/h6-9H,3-5,10H2,1-2H3,(H,17,20)(H,18,22)(H,19,21)
InChIKey
PKOMKPPHEJDXKH-UHFFFAOYSA-N
Compound name
ethyl 2-[4-[[2-(butylamino)-2-oxoacetyl]sulfamoyl]anilino]-2-oxoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.11002 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.117296 189.7
[M+Na]+ 422.099238 191.8
[M-H]- 398.102744 192.1
[M+NH4]+ 417.143843 199.3
[M+K]+ 438.073178 190.5
[M+H-H2O]+ 382.107280 181.2
[M+HCOO]- 444.108221 206.3
[M+CH3COO]- 458.123871 222.6
[M+Na-2H]- 420.084686 189.9
[M]+ 399.10947142 194.2
[M]- 399.11056858 194.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.