CID 464838

173908-32-2

Structural Information

Molecular Formula
C12H12N2O4S
SMILES
COC(=O)C1=CC=CN1S(=O)(=O)C2=CC=CC=C2N
InChI
InChI=1S/C12H12N2O4S/c1-18-12(15)10-6-4-8-14(10)19(16,17)11-7-3-2-5-9(11)13/h2-8H,13H2,1H3
InChIKey
RSNQLJRUYQQTLC-UHFFFAOYSA-N
Compound name
methyl 1-(2-aminophenyl)sulfonylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

280.0518 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.05908 161.2
[M+Na]+ 303.04102 170.2
[M-H]- 279.04452 167.2
[M+NH4]+ 298.08562 177.5
[M+K]+ 319.01496 167.0
[M+H-H2O]+ 263.04906 154.3
[M+HCOO]- 325.05000 179.8
[M+CH3COO]- 339.06565 195.4
[M+Na-2H]- 301.02647 162.9
[M]+ 280.05125 164.6
[M]- 280.05235 164.6
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.