CID 3067462

Brn 5672196

Structural Information

Molecular Formula
C22H28ClN3O6S2
SMILES
COC1=C(C=C(C=C1)Cl)S(=O)(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3
InChI
InChI=1S/C22H28ClN3O6S2/c1-32-20-12-9-17(23)15-21(20)34(30,31)24-14-13-16-7-10-19(11-8-16)33(28,29)26-22(27)25-18-5-3-2-4-6-18/h7-12,15,18,24H,2-6,13-14H2,1H3,(H2,25,26,27)
InChIKey
HJCVBJAFOTTXJM-UHFFFAOYSA-N
Compound name
1-[4-[2-[(5-chloro-2-methoxyphenyl)sulfonylamino]ethyl]phenyl]sulfonyl-3-cyclohexylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.1108 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.11808 215.8
[M+Na]+ 552.10002 217.4
[M-H]- 528.10352 222.8
[M+NH4]+ 547.14462 220.8
[M+K]+ 568.07396 211.2
[M+H-H2O]+ 512.10806 207.6
[M+HCOO]- 574.10900 220.6
[M+CH3COO]- 588.12465 242.3
[M+Na-2H]- 550.08547 219.5
[M]+ 529.11025 218.2
[M]- 529.11135 218.2
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.