CID 3001995

Chembl67185

Structural Information

Molecular Formula
C12H16N2O2S2
SMILES
CCOC(=O)/C(=C\1/SCCC(S1)C)/N2C=CN=C2
InChI
InChI=1S/C12H16N2O2S2/c1-3-16-11(15)10(14-6-5-13-8-14)12-17-7-4-9(2)18-12/h5-6,8-9H,3-4,7H2,1-2H3/b12-10+
InChIKey
RPJCNJZHRGFORF-ZRDIBKRKSA-N
Compound name
ethyl (2E)-2-imidazol-1-yl-2-(4-methyl-1,3-dithian-2-ylidene)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.0653 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.07258 163.3
[M+Na]+ 307.05452 169.5
[M-H]- 283.05802 166.7
[M+NH4]+ 302.09912 178.9
[M+K]+ 323.02846 165.7
[M+H-H2O]+ 267.06256 156.4
[M+HCOO]- 329.06350 170.8
[M+CH3COO]- 343.07915 194.5
[M+Na-2H]- 305.03997 159.4
[M]+ 284.06475 163.4
[M]- 284.06585 163.4
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.