CID 515917

1-(5-chloro-2-nitro-phenyl)sulfonylpyrrole-2-carbonitrile

Structural Information

Molecular Formula
C11H6ClN3O4S
SMILES
C1=CN(C(=C1)C#N)S(=O)(=O)C2=C(C=CC(=C2)Cl)[N+](=O)[O-]
InChI
InChI=1S/C11H6ClN3O4S/c12-8-3-4-10(15(16)17)11(6-8)20(18,19)14-5-1-2-9(14)7-13/h1-6H
InChIKey
AFNJAMIENUAWEH-UHFFFAOYSA-N
Compound name
1-(5-chloro-2-nitrophenyl)sulfonylpyrrole-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

310.97675 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.98403 180.3
[M+Na]+ 333.96597 191.6
[M-H]- 309.96947 185.7
[M+NH4]+ 329.01057 194.0
[M+K]+ 349.93991 182.6
[M+H-H2O]+ 293.97401 171.4
[M+HCOO]- 355.97495 191.8
[M+CH3COO]- 369.99060 202.7
[M+Na-2H]- 331.95142 183.0
[M]+ 310.97620 177.8
[M]- 310.97730 177.8
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.