CID 91119

24075-61-4

Structural Information

Molecular Formula
C10H11N3O3S4
SMILES
CCN1C(=O)C(=C2N(N=C(S2)SCC(=O)O)C)SC1=S
InChI
InChI=1S/C10H11N3O3S4/c1-3-13-7(16)6(19-10(13)17)8-12(2)11-9(20-8)18-4-5(14)15/h3-4H2,1-2H3,(H,14,15)
InChIKey
DZTXQVVJWODIAX-UHFFFAOYSA-N
Compound name
2-[[5-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-4-methyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.96832 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.97560 175.1
[M+Na]+ 371.95754 185.1
[M-H]- 347.96104 175.6
[M+NH4]+ 367.00214 188.1
[M+K]+ 387.93148 176.5
[M+H-H2O]+ 331.96558 171.7
[M+HCOO]- 393.96652 171.6
[M+CH3COO]- 407.98217 204.7
[M+Na-2H]- 369.94299 167.9
[M]+ 348.96777 174.2
[M]- 348.96887 174.2
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.