CID 3067424

Brn 5679107

Structural Information

Molecular Formula
C19H23ClN4O8S2
SMILES
CCCNC(=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/C19H23ClN4O8S2/c1-3-9-21-19(25)23-33(28,29)14-6-4-13(5-7-14)8-10-22-34(30,31)18-11-15(20)16(24(26)27)12-17(18)32-2/h4-7,11-12,22H,3,8-10H2,1-2H3,(H2,21,23,25)
InChIKey
NJYMKLHVHBAXLU-UHFFFAOYSA-N
Compound name
1-[4-[2-[(5-chloro-2-methoxy-4-nitrophenyl)sulfonylamino]ethyl]phenyl]sulfonyl-3-propylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.0646 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.07188 213.6
[M+Na]+ 557.05382 214.7
[M-H]- 533.05732 218.4
[M+NH4]+ 552.09842 217.3
[M+K]+ 573.02776 204.9
[M+H-H2O]+ 517.06186 209.4
[M+HCOO]- 579.06280 222.0
[M+CH3COO]- 593.07845 237.3
[M+Na-2H]- 555.03927 221.1
[M]+ 534.06405 218.0
[M]- 534.06515 218.0
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.