CID 515915

Cyclohexyl 1-(5-chloro-2-nitro-phenyl)sulfonylpyrrole-2-carboxylate

Structural Information

Molecular Formula
C17H17ClN2O6S
SMILES
C1CCC(CC1)OC(=O)C2=CC=CN2S(=O)(=O)C3=C(C=CC(=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C17H17ClN2O6S/c18-12-8-9-14(20(22)23)16(11-12)27(24,25)19-10-4-7-15(19)17(21)26-13-5-2-1-3-6-13/h4,7-11,13H,1-3,5-6H2
InChIKey
YRWRWNZEYGYTIV-UHFFFAOYSA-N
Compound name
cyclohexyl 1-(5-chloro-2-nitrophenyl)sulfonylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

412.0496 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.05688 192.8
[M+Na]+ 435.03882 197.1
[M-H]- 411.04232 201.0
[M+NH4]+ 430.08342 203.1
[M+K]+ 451.01276 188.8
[M+H-H2O]+ 395.04686 189.9
[M+HCOO]- 457.04780 202.7
[M+CH3COO]- 471.06345 208.8
[M+Na-2H]- 433.02427 194.3
[M]+ 412.04905 193.3
[M]- 412.05015 193.3
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.