CID 515909

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

Structural Information

Molecular Formula
C15H15ClN2O6S
SMILES
CCCCOC(=O)C1=CC=CN1S(=O)(=O)C2=C(C=CC(=C2)Cl)[N+](=O)[O-]
InChI
InChI=1S/C15H15ClN2O6S/c1-2-3-9-24-15(19)13-5-4-8-17(13)25(22,23)14-10-11(16)6-7-12(14)18(20)21/h4-8,10H,2-3,9H2,1H3
InChIKey
ZOEGEHBWVOUYEL-UHFFFAOYSA-N
Compound name
butyl 1-(5-chloro-2-nitrophenyl)sulfonylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

386.03394 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.04122 186.5
[M+Na]+ 409.02316 193.6
[M-H]- 385.02666 192.7
[M+NH4]+ 404.06776 198.8
[M+K]+ 424.99710 185.2
[M+H-H2O]+ 369.03120 184.5
[M+HCOO]- 431.03214 199.9
[M+CH3COO]- 445.04779 205.6
[M+Na-2H]- 407.00861 189.1
[M]+ 386.03339 192.7
[M]- 386.03449 192.7
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.