CID 642157

1,3-propanesultam

Structural Information

Molecular Formula
C3H7NO2S
SMILES
C1CNS(=O)(=O)C1
InChI
InChI=1S/C3H7NO2S/c5-7(6)3-1-2-4-7/h4H,1-3H2
InChIKey
XGYCWCIGCYGQFU-UHFFFAOYSA-N
Compound name
1,2-thiazolidine 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4481
Patents

121.01975 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 122.027026 119.8
[M+Na]+ 144.008968 128.8
[M-H]- 120.012474 121.1
[M+NH4]+ 139.053573 144.2
[M+K]+ 159.982908 127.3
[M+H-H2O]+ 104.017010 115.7
[M+HCOO]- 166.017951 136.8
[M+CH3COO]- 180.033601 159.9
[M+Na-2H]- 141.994416 124.0
[M]+ 121.01920142 118.1
[M]- 121.02029858 118.1
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