CID 91118

24075-57-8

Structural Information

Molecular Formula
C12H13N3O3S4
SMILES
CN1C(=C2C(=O)N(C(=S)S2)CC=C)SC(=N1)SCCC(=O)O
InChI
InChI=1S/C12H13N3O3S4/c1-3-5-15-9(18)8(21-12(15)19)10-14(2)13-11(22-10)20-6-4-7(16)17/h3H,1,4-6H2,2H3,(H,16,17)
InChIKey
BWPACKUSUFELQM-UHFFFAOYSA-N
Compound name
3-[[4-methyl-5-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.98398 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.99126 182.4
[M+Na]+ 397.97320 191.8
[M-H]- 373.97670 182.5
[M+NH4]+ 393.01780 194.3
[M+K]+ 413.94714 182.2
[M+H-H2O]+ 357.98124 178.7
[M+HCOO]- 419.98218 178.5
[M+CH3COO]- 433.99783 209.3
[M+Na-2H]- 395.95865 174.5
[M]+ 374.98343 181.4
[M]- 374.98453 181.4
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.