CID 3067418

Brn 5675468

Structural Information

Molecular Formula
C19H24N4O8S2
SMILES
CCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)CCNS(=O)(=O)C2=C(C=CC(=C2)[N+](=O)[O-])OC
InChI
InChI=1S/C19H24N4O8S2/c1-3-11-20-19(24)22-32(27,28)16-7-4-14(5-8-16)10-12-21-33(29,30)18-13-15(23(25)26)6-9-17(18)31-2/h4-9,13,21H,3,10-12H2,1-2H3,(H2,20,22,24)
InChIKey
SHFUHVMMYQBFLI-UHFFFAOYSA-N
Compound name
1-[4-[2-[(2-methoxy-5-nitrophenyl)sulfonylamino]ethyl]phenyl]sulfonyl-3-propylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.10355 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.11083 207.4
[M+Na]+ 523.09277 207.7
[M-H]- 499.09627 211.6
[M+NH4]+ 518.13737 211.2
[M+K]+ 539.06671 198.6
[M+H-H2O]+ 483.10081 201.5
[M+HCOO]- 545.10175 220.0
[M+CH3COO]- 559.11740 232.8
[M+Na-2H]- 521.07822 215.8
[M]+ 500.10300 209.1
[M]- 500.10410 209.1
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.