CID 1714401

57658-21-6

Structural Information

Molecular Formula
C5H6N2O2S3
SMILES
C(CSC1=NNC(=S)S1)C(=O)O
InChI
InChI=1S/C5H6N2O2S3/c8-3(9)1-2-11-5-7-6-4(10)12-5/h1-2H2,(H,6,10)(H,8,9)
InChIKey
GJIWVACHHXLDQV-UHFFFAOYSA-N
Compound name
3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

101
Patents

221.95914 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.96642 143.8
[M+Na]+ 244.94836 151.8
[M+NH4]+ 239.99296 150.6
[M+K]+ 260.92230 144.2
[M-H]- 220.95186 142.7
[M+Na-2H]- 242.93381 144.3
[M]+ 221.95859 145.6
[M]- 221.95969 145.6
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