CID 3067419

Brn 5676942

Structural Information

Molecular Formula
C20H26N4O8S2
SMILES
CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)CCNS(=O)(=O)C2=C(C=CC(=C2)[N+](=O)[O-])OC
InChI
InChI=1S/C20H26N4O8S2/c1-3-4-12-21-20(25)23-33(28,29)17-8-5-15(6-9-17)11-13-22-34(30,31)19-14-16(24(26)27)7-10-18(19)32-2/h5-10,14,22H,3-4,11-13H2,1-2H3,(H2,21,23,25)
InChIKey
IGJJJAPELSTCST-UHFFFAOYSA-N
Compound name
1-butyl-3-[4-[2-[(2-methoxy-5-nitrophenyl)sulfonylamino]ethyl]phenyl]sulfonylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.1192 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.12648 211.4
[M+Na]+ 537.10842 211.2
[M-H]- 513.11192 215.4
[M+NH4]+ 532.15302 214.7
[M+K]+ 553.08236 202.0
[M+H-H2O]+ 497.11646 205.3
[M+HCOO]- 559.11740 223.7
[M+CH3COO]- 573.13305 235.6
[M+Na-2H]- 535.09387 219.4
[M]+ 514.11865 213.5
[M]- 514.11975 213.5
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.