CID 3022521

93838-98-3

Structural Information

Molecular Formula
C11H13N5OS2
SMILES
CN1C(=CC=C2C(=O)N(C(=S)S2)CC=C)N(N=N1)C
InChI
InChI=1S/C11H13N5OS2/c1-4-7-16-10(17)8(19-11(16)18)5-6-9-14(2)12-13-15(9)3/h4-6H,1,7H2,2-3H3
InChIKey
PVGZNWILBGFDNQ-UHFFFAOYSA-N
Compound name
5-[2-(1,4-dimethyltetrazol-5-ylidene)ethylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.05615 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.06343 168.4
[M+Na]+ 318.04537 180.5
[M-H]- 294.04887 169.8
[M+NH4]+ 313.08997 182.7
[M+K]+ 334.01931 174.0
[M+H-H2O]+ 278.05341 162.0
[M+HCOO]- 340.05435 175.7
[M+CH3COO]- 354.07000 199.1
[M+Na-2H]- 316.03082 160.1
[M]+ 295.05560 169.8
[M]- 295.05670 169.8
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.