CID 464829

173908-21-9

Structural Information

Molecular Formula
C14H14N2O6S
SMILES
CCOC(=O)C1=CC=CN1S(=O)(=O)C2=C(C=CC(=C2)C)[N+](=O)[O-]
InChI
InChI=1S/C14H14N2O6S/c1-3-22-14(17)12-5-4-8-15(12)23(20,21)13-9-10(2)6-7-11(13)16(18)19/h4-9H,3H2,1-2H3
InChIKey
JARIZJJOVRIIQG-UHFFFAOYSA-N
Compound name
ethyl 1-(5-methyl-2-nitrophenyl)sulfonylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

338.05725 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.06453 174.9
[M+Na]+ 361.04647 182.2
[M-H]- 337.04997 181.4
[M+NH4]+ 356.09107 188.3
[M+K]+ 377.02041 175.3
[M+H-H2O]+ 321.05451 172.2
[M+HCOO]- 383.05545 193.2
[M+CH3COO]- 397.07110 199.0
[M+Na-2H]- 359.03192 178.4
[M]+ 338.05670 178.7
[M]- 338.05780 178.7
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.