CID 7131113

4-(pyrrolidine-1-sulfonyl)-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C9H12N2O4S
SMILES
C1CCN(C1)S(=O)(=O)C2=CNC(=C2)C(=O)O
InChI
InChI=1S/C9H12N2O4S/c12-9(13)8-5-7(6-10-8)16(14,15)11-3-1-2-4-11/h5-6,10H,1-4H2,(H,12,13)
InChIKey
SEXGWTLWMPYETM-UHFFFAOYSA-N
Compound name
4-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

244.05177 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.059046 154.0
[M+Na]+ 267.040988 161.4
[M-H]- 243.044494 156.1
[M+NH4]+ 262.085593 171.1
[M+K]+ 283.014928 158.8
[M+H-H2O]+ 227.049030 148.4
[M+HCOO]- 289.049971 167.0
[M+CH3COO]- 303.065621 180.3
[M+Na-2H]- 265.026436 153.0
[M]+ 244.05122142 152.9
[M]- 244.05231858 152.9
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

patents stripe