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
2
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]+ 206.030396 144.5
[M+Na]+ 228.012338 150.7
[M-H]- 204.015844 144.8
[M+NH4]+ 223.056943 163.7
[M+K]+ 243.986278 147.6
[M+H-H2O]+ 188.020380 139.1
[M+HCOO]- 250.021321 152.6
[M+CH3COO]- 264.036971 177.6
[M+Na-2H]- 225.997786 141.2
[M]+ 205.02257142 143.6
[M]- 205.02366858 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.