CID 15024263

2306275-97-6

Structural Information

Molecular Formula
C4H7NO2S
SMILES
C1C(CS1)(C(=O)O)N
InChI
InChI=1S/C4H7NO2S/c5-4(3(6)7)1-8-2-4/h1-2,5H2,(H,6,7)
InChIKey
JEDSDHIXKWUWHC-UHFFFAOYSA-N
Compound name
3-aminothietane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

133.01974 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 134.02702 124.2
[M+Na]+ 156.00896 128.7
[M-H]- 132.01246 125.7
[M+NH4]+ 151.05356 139.9
[M+K]+ 171.98290 130.6
[M+H-H2O]+ 116.01700 114.2
[M+HCOO]- 178.01794 139.4
[M+CH3COO]- 192.03359 171.7
[M+Na-2H]- 153.99441 127.1
[M]+ 133.01919 130.4
[M]- 133.02029 130.4
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