CID 269217

4-amino-1,2-dithiolane-4-carboxylic acid

Structural Information

Molecular Formula
C4H7NO2S2
SMILES
C1C(CSS1)(C(=O)O)N
InChI
InChI=1S/C4H7NO2S2/c5-4(3(6)7)1-8-9-2-4/h1-2,5H2,(H,6,7)
InChIKey
FMXJRGKDBHQFDW-UHFFFAOYSA-N
Compound name
4-aminodithiolane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

15
Patents

164.99182 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.99910 130.7
[M+Na]+ 187.98104 137.6
[M-H]- 163.98454 131.9
[M+NH4]+ 183.02564 153.7
[M+K]+ 203.95498 134.8
[M+H-H2O]+ 147.98908 126.8
[M+HCOO]- 209.99002 141.7
[M+CH3COO]- 224.00567 171.2
[M+Na-2H]- 185.96649 131.4
[M]+ 164.99127 128.2
[M]- 164.99237 128.2
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

No patent data available for this compound.