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 217.6
[M+Na]+ 571.06948 218.2
[M-H]- 547.07298 222.2
[M+NH4]+ 566.11408 220.8
[M+K]+ 587.04342 208.3
[M+H-H2O]+ 531.07752 213.2
[M+HCOO]- 593.07846 225.7
[M+CH3COO]- 607.09411 240.2
[M+Na-2H]- 569.05493 224.8
[M]+ 548.07971 222.3
[M]- 548.08081 222.3
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.