CID 515935

1-(5-chloro-2-nitro-phenyl)sulfonyl-n-ethyl-pyrrole-2-carboxamide

Structural Information

Molecular Formula
C13H12ClN3O5S
SMILES
CCNC(=O)C1=CC=CN1S(=O)(=O)C2=C(C=CC(=C2)Cl)[N+](=O)[O-]
InChI
InChI=1S/C13H12ClN3O5S/c1-2-15-13(18)11-4-3-7-16(11)23(21,22)12-8-9(14)5-6-10(12)17(19)20/h3-8H,2H2,1H3,(H,15,18)
InChIKey
RVHKRLNQJDPKMP-UHFFFAOYSA-N
Compound name
1-(5-chloro-2-nitrophenyl)sulfonyl-N-ethylpyrrole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

357.01862 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.02590 177.6
[M+Na]+ 380.00784 184.9
[M-H]- 356.01134 183.9
[M+NH4]+ 375.05244 190.7
[M+K]+ 395.98178 176.1
[M+H-H2O]+ 340.01588 175.6
[M+HCOO]- 402.01682 192.4
[M+CH3COO]- 416.03247 202.4
[M+Na-2H]- 377.99329 181.5
[M]+ 357.01807 181.0
[M]- 357.01917 181.0
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.