CID 3067428

81514-38-7

Structural Information

Molecular Formula
C20H27ClN4O6S2
SMILES
CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)CCNS(=O)(=O)C2=C(C=C(C(=C2)Cl)N)OC
InChI
InChI=1S/C20H27ClN4O6S2/c1-3-4-10-23-20(26)25-32(27,28)15-7-5-14(6-8-15)9-11-24-33(29,30)19-12-16(21)17(22)13-18(19)31-2/h5-8,12-13,24H,3-4,9-11,22H2,1-2H3,(H2,23,25,26)
InChIKey
QEECIBVDAYISKP-UHFFFAOYSA-N
Compound name
1-[4-[2-[(4-amino-5-chloro-2-methoxyphenyl)sulfonylamino]ethyl]phenyl]sulfonyl-3-butylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.1061 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.11338 215.3
[M+Na]+ 541.09532 218.7
[M-H]- 517.09882 219.9
[M+NH4]+ 536.13992 220.8
[M+K]+ 557.06926 211.9
[M+H-H2O]+ 501.10336 207.0
[M+HCOO]- 563.10430 223.1
[M+CH3COO]- 577.11995 245.3
[M+Na-2H]- 539.08077 218.2
[M]+ 518.10555 221.4
[M]- 518.10665 221.4
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.