CID 3020731

1-mercaptopyrrolidin-2-one

Structural Information

Molecular Formula
C4H7NOS
SMILES
C1CC(=O)N(C1)S
InChI
InChI=1S/C4H7NOS/c6-4-2-1-3-5(4)7/h7H,1-3H2
InChIKey
WOQLPPITHNQPLR-UHFFFAOYSA-N
Compound name
1-sulfanylpyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

691
Patents

117.02483 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 118.032106 120.5
[M+Na]+ 140.014048 129.6
[M-H]- 116.017554 123.3
[M+NH4]+ 135.058653 144.4
[M+K]+ 155.987988 128.8
[M+H-H2O]+ 100.022090 115.5
[M+HCOO]- 162.023031 138.4
[M+CH3COO]- 176.038681 165.9
[M+Na-2H]- 137.999496 122.7
[M]+ 117.02428142 120.5
[M]- 117.02537858 120.5
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