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

literature stripe

Patent stripe

patents stripe