CID 3067425

Brn 5680974

Structural Information

Molecular Formula
C20H25ClN4O8S2
SMILES
CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)CCNS(=O)(=O)C2=C(C=C(C(=C2)Cl)[N+](=O)[O-])OC
InChI
InChI=1S/C20H25ClN4O8S2/c1-3-4-10-22-20(26)24-34(29,30)15-7-5-14(6-8-15)9-11-23-35(31,32)19-12-16(21)17(25(27)28)13-18(19)33-2/h5-8,12-13,23H,3-4,9-11H2,1-2H3,(H2,22,24,26)
InChIKey
NALGHWVPFKRVFB-UHFFFAOYSA-N
Compound name
1-butyl-3-[4-[2-[(5-chloro-2-methoxy-4-nitrophenyl)sulfonylamino]ethyl]phenyl]sulfonylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.08026 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.08754 215.4
[M+Na]+ 571.06948 221.9
[M+NH4]+ 566.11408 217.2
[M+K]+ 587.04342 218.3
[M-H]- 547.07298 216.7
[M+Na-2H]- 569.05493 219.0
[M]+ 548.07971 217.2
[M]- 548.08081 217.2
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.