CID 13893658

32418-99-8

Structural Information

Molecular Formula
C5H9NO2S
SMILES
C1CSCC1(C(=O)O)N
InChI
InChI=1S/C5H9NO2S/c6-5(4(7)8)1-2-9-3-5/h1-3,6H2,(H,7,8)
InChIKey
SAKWWHXZZFRWCN-UHFFFAOYSA-N
Compound name
3-aminothiolane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

147.0354 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.04268 129.2
[M+Na]+ 170.02462 135.7
[M-H]- 146.02812 130.8
[M+NH4]+ 165.06922 153.1
[M+K]+ 185.99856 134.2
[M+H-H2O]+ 130.03266 125.2
[M+HCOO]- 192.03360 145.8
[M+CH3COO]- 206.04925 169.0
[M+Na-2H]- 168.01007 131.1
[M]+ 147.03485 126.0
[M]- 147.03595 126.0
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