CID 3006815

(2,3,4,5,6-pentachlorophenyl) n-(4-pyrrolidin-1-ylsulfonylphenyl)carbamate

Structural Information

Molecular Formula
C17H13Cl5N2O4S
SMILES
C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)OC3=C(C(=C(C(=C3Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C17H13Cl5N2O4S/c18-11-12(19)14(21)16(15(22)13(11)20)28-17(25)23-9-3-5-10(6-4-9)29(26,27)24-7-1-2-8-24/h3-6H,1-2,7-8H2,(H,23,25)
InChIKey
YBRJYOURZKPIQU-UHFFFAOYSA-N
Compound name
(2,3,4,5,6-pentachlorophenyl) N-(4-pyrrolidin-1-ylsulfonylphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

515.9039 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.91118 208.6
[M+Na]+ 538.89312 216.5
[M-H]- 514.89662 212.9
[M+NH4]+ 533.93772 217.0
[M+K]+ 554.86706 211.8
[M+H-H2O]+ 498.90116 203.8
[M+HCOO]- 560.90210 199.3
[M+CH3COO]- 574.91775 232.5
[M+Na-2H]- 536.87857 202.8
[M]+ 515.90335 211.9
[M]- 515.90445 211.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.