CID 473747

Chembl418877

Structural Information

Molecular Formula
C11H14N2O2S2
SMILES
CCOC(=O)C(=C1SCCCS1)N2C=CN=C2
InChI
InChI=1S/C11H14N2O2S2/c1-2-15-10(14)9(13-5-4-12-8-13)11-16-6-3-7-17-11/h4-5,8H,2-3,6-7H2,1H3
InChIKey
PRHDDUQOQYTKEV-UHFFFAOYSA-N
Compound name
ethyl 2-(1,3-dithian-2-ylidene)-2-imidazol-1-ylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.04968 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.05696 159.5
[M+Na]+ 293.03890 165.3
[M-H]- 269.04240 162.6
[M+NH4]+ 288.08350 175.3
[M+K]+ 309.01284 161.8
[M+H-H2O]+ 253.04694 152.5
[M+HCOO]- 315.04788 167.3
[M+CH3COO]- 329.06353 190.5
[M+Na-2H]- 291.02435 156.5
[M]+ 270.04913 158.8
[M]- 270.05023 158.8
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.