CID 44784923

930111-86-7

Structural Information

Molecular Formula
C13H12N2O6S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2C=C(C=C2C(=O)OC)[N+](=O)[O-]
InChI
InChI=1S/C13H12N2O6S/c1-9-3-5-11(6-4-9)22(19,20)14-8-10(15(17)18)7-12(14)13(16)21-2/h3-8H,1-2H3
InChIKey
AYFBDJWRDWDJJZ-UHFFFAOYSA-N
Compound name
methyl 1-(4-methylphenyl)sulfonyl-4-nitropyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.0416 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.048876 170.2
[M+Na]+ 347.030818 178.0
[M-H]- 323.034324 176.9
[M+NH4]+ 342.075423 184.2
[M+K]+ 363.004758 171.3
[M+H-H2O]+ 307.038860 167.7
[M+HCOO]- 369.039801 188.9
[M+CH3COO]- 383.055451 196.0
[M+Na-2H]- 345.016266 174.2
[M]+ 324.04105142 173.7
[M]- 324.04214858 173.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.