CID 45791035

1269054-05-8

Structural Information

Molecular Formula
C9H11NO2S
SMILES
C1CC(NC1)C2=CC=C(S2)C(=O)O
InChI
InChI=1S/C9H11NO2S/c11-9(12)8-4-3-7(13-8)6-2-1-5-10-6/h3-4,6,10H,1-2,5H2,(H,11,12)
InChIKey
GTPRCVGAXQLEJZ-UHFFFAOYSA-N
Compound name
5-pyrrolidin-2-ylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

197.05106 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.05834 143.9
[M+Na]+ 220.04028 151.0
[M-H]- 196.04378 147.1
[M+NH4]+ 215.08488 164.5
[M+K]+ 236.01422 148.0
[M+H-H2O]+ 180.04832 138.5
[M+HCOO]- 242.04926 159.0
[M+CH3COO]- 256.06491 174.5
[M+Na-2H]- 218.02573 141.7
[M]+ 197.05051 141.4
[M]- 197.05161 141.4
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.