CID 515937

N-benzyl-1-(5-chloro-2-nitro-phenyl)sulfonyl-n-methyl-pyrrole-2-carboxamide

Structural Information

Molecular Formula
C19H16ClN3O5S
SMILES
CN(CC1=CC=CC=C1)C(=O)C2=CC=CN2S(=O)(=O)C3=C(C=CC(=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C19H16ClN3O5S/c1-21(13-14-6-3-2-4-7-14)19(24)17-8-5-11-22(17)29(27,28)18-12-15(20)9-10-16(18)23(25)26/h2-12H,13H2,1H3
InChIKey
YOXYORWBPCEPJO-UHFFFAOYSA-N
Compound name
N-benzyl-1-(5-chloro-2-nitrophenyl)sulfonyl-N-methylpyrrole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

433.04993 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.05721 199.3
[M+Na]+ 456.03915 205.0
[M-H]- 432.04265 209.6
[M+NH4]+ 451.08375 209.3
[M+K]+ 472.01309 196.4
[M+H-H2O]+ 416.04719 195.4
[M+HCOO]- 478.04813 213.9
[M+CH3COO]- 492.06378 219.5
[M+Na-2H]- 454.02460 202.2
[M]+ 433.04938 203.7
[M]- 433.05048 203.7
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.