CID 464782

173908-42-4

Structural Information

Molecular Formula
C12H11ClN2O4S
SMILES
COC(=O)C1=CC=CN1S(=O)(=O)C2=C(C=CC(=C2)N)Cl
InChI
InChI=1S/C12H11ClN2O4S/c1-19-12(16)10-3-2-6-15(10)20(17,18)11-7-8(14)4-5-9(11)13/h2-7H,14H2,1H3
InChIKey
LVZACSJDWUBPCK-UHFFFAOYSA-N
Compound name
methyl 1-(5-amino-2-chlorophenyl)sulfonylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.01282 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.02010 167.4
[M+Na]+ 337.00204 177.9
[M-H]- 313.00554 173.9
[M+NH4]+ 332.04664 183.6
[M+K]+ 352.97598 173.1
[M+H-H2O]+ 297.01008 161.6
[M+HCOO]- 359.01102 181.4
[M+CH3COO]- 373.02667 200.3
[M+Na-2H]- 334.98749 168.1
[M]+ 314.01227 173.2
[M]- 314.01337 173.2
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.