CID 119213

Qc55bs3l47

Structural Information

Molecular Formula
C5H9NOS
SMILES
C1CC(NC1)C(=O)S
InChI
InChI=1S/C5H9NOS/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)
InChIKey
AFMIFWUUCHCHNN-UHFFFAOYSA-N
Compound name
pyrrolidine-2-carbothioic S-acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

131.04048 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.047756 126.8
[M+Na]+ 154.029698 133.8
[M-H]- 130.033204 127.6
[M+NH4]+ 149.074303 148.9
[M+K]+ 170.003638 132.2
[M+H-H2O]+ 114.037740 121.5
[M+HCOO]- 176.038681 141.8
[M+CH3COO]- 190.054331 165.9
[M+Na-2H]- 152.015146 127.4
[M]+ 131.03993142 124.2
[M]- 131.04102858 124.2
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

patents stripe