CID 257499

2-(pyrrolidine-1-carbothioylsulfanyl)acetic acid

Structural Information

Molecular Formula
C7H11NO2S2
SMILES
C1CCN(C1)C(=S)SCC(=O)O
InChI
InChI=1S/C7H11NO2S2/c9-6(10)5-12-7(11)8-3-1-2-4-8/h1-5H2,(H,9,10)
InChIKey
IHGSPAKPEOTIGY-UHFFFAOYSA-N
Compound name
2-(pyrrolidine-1-carbothioylsulfanyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

205.02312 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.03040 144.5
[M+Na]+ 228.01234 150.7
[M-H]- 204.01584 144.8
[M+NH4]+ 223.05694 163.7
[M+K]+ 243.98628 147.6
[M+H-H2O]+ 188.02038 139.1
[M+HCOO]- 250.02132 152.6
[M+CH3COO]- 264.03697 177.6
[M+Na-2H]- 225.99779 141.2
[M]+ 205.02257 143.6
[M]- 205.02367 143.6
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.