CID 515911

Sec-butyl 1-(5-chloro-2-nitro-phenyl)sulfonylpyrrole-2-carboxylate

Structural Information

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

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.04122 185.0
[M+Na]+ 409.02316 191.7
[M-H]- 385.02666 191.2
[M+NH4]+ 404.06776 197.1
[M+K]+ 424.99710 184.0
[M+H-H2O]+ 369.03120 183.2
[M+HCOO]- 431.03214 197.4
[M+CH3COO]- 445.04779 206.3
[M+Na-2H]- 407.00861 186.7
[M]+ 386.03339 190.7
[M]- 386.03449 190.7
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.