CID 464830

173908-41-3

Structural Information

Molecular Formula
C14H16N2O4S
SMILES
CCOC(=O)C1=CC=CN1S(=O)(=O)C2=C(C=CC(=C2)C)N
InChI
InChI=1S/C14H16N2O4S/c1-3-20-14(17)12-5-4-8-16(12)21(18,19)13-9-10(2)6-7-11(13)15/h4-9H,3,15H2,1-2H3
InChIKey
XIGWJQLIOYLFKX-UHFFFAOYSA-N
Compound name
ethyl 1-(2-amino-5-methylphenyl)sulfonylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

308.08307 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.09035 169.7
[M+Na]+ 331.07229 178.7
[M-H]- 307.07579 175.7
[M+NH4]+ 326.11689 185.2
[M+K]+ 347.04623 175.0
[M+H-H2O]+ 291.08033 162.8
[M+HCOO]- 353.08127 187.6
[M+CH3COO]- 367.09692 202.6
[M+Na-2H]- 329.05774 169.9
[M]+ 308.08252 174.2
[M]- 308.08362 174.2
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.