CID 3067426

81514-36-5

Structural Information

Molecular Formula
C22H27ClN4O8S2
SMILES
COC1=C(C=C(C(=C1)[N+](=O)[O-])Cl)S(=O)(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3
InChI
InChI=1S/C22H27ClN4O8S2/c1-35-20-14-19(27(29)30)18(23)13-21(20)37(33,34)24-12-11-15-7-9-17(10-8-15)36(31,32)26-22(28)25-16-5-3-2-4-6-16/h7-10,13-14,16,24H,2-6,11-12H2,1H3,(H2,25,26,28)
InChIKey
KJDCJRXGDLNFIA-UHFFFAOYSA-N
Compound name
1-[4-[2-[(5-chloro-2-methoxy-4-nitrophenyl)sulfonylamino]ethyl]phenyl]sulfonyl-3-cyclohexylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

574.0959 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.10318 220.1
[M+Na]+ 597.08512 218.3
[M-H]- 573.08862 226.4
[M+NH4]+ 592.12972 221.5
[M+K]+ 613.05906 209.0
[M+H-H2O]+ 557.09316 215.6
[M+HCOO]- 619.09410 225.1
[M+CH3COO]- 633.10975 243.6
[M+Na-2H]- 595.07057 227.7
[M]+ 574.09535 219.8
[M]- 574.09645 219.8
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.