CID 3070107

Ethyl 11-(((5-chloro-2-methoxy-4-nitrophenyl)sulfonyl)amino)undecanoate

Structural Information

Molecular Formula
C20H31ClN2O7S
SMILES
CCOC(=O)CCCCCCCCCCNS(=O)(=O)C1=C(C=C(C(=C1)Cl)[N+](=O)[O-])OC
InChI
InChI=1S/C20H31ClN2O7S/c1-3-30-20(24)12-10-8-6-4-5-7-9-11-13-22-31(27,28)19-14-16(21)17(23(25)26)15-18(19)29-2/h14-15,22H,3-13H2,1-2H3
InChIKey
URWHOGKGPCDZLL-UHFFFAOYSA-N
Compound name
ethyl 11-[(5-chloro-2-methoxy-4-nitrophenyl)sulfonylamino]undecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.15405 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.16133 211.3
[M+Na]+ 501.14327 213.7
[M-H]- 477.14677 213.5
[M+NH4]+ 496.18787 221.7
[M+K]+ 517.11721 204.9
[M+H-H2O]+ 461.15131 208.4
[M+HCOO]- 523.15225 233.2
[M+CH3COO]- 537.16790 228.8
[M+Na-2H]- 499.12872 212.1
[M]+ 478.15350 221.0
[M]- 478.15460 221.0
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.