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]+ 325.04888 170.2
[M+Na]+ 347.03082 178.0
[M-H]- 323.03432 176.9
[M+NH4]+ 342.07542 184.2
[M+K]+ 363.00476 171.3
[M+H-H2O]+ 307.03886 167.7
[M+HCOO]- 369.03980 188.9
[M+CH3COO]- 383.05545 196.0
[M+Na-2H]- 345.01627 174.2
[M]+ 324.04105 173.7
[M]- 324.04215 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.