CID 3064818

105877-72-3

Structural Information

Molecular Formula
C8H12NO2S2
SMILES
CCOC(=O)C[N+](=C1SC=CS1)C
InChI
InChI=1S/C8H12NO2S2/c1-3-11-7(10)6-9(2)8-12-4-5-13-8/h4-5H,3,6H2,1-2H3/q+1
InChIKey
KTWJUBSCTKPHKS-UHFFFAOYSA-N
Compound name
1,3-dithiol-2-ylidene-(2-ethoxy-2-oxoethyl)-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

218.03094 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.038216 144.8
[M+Na]+ 241.020158 152.3
[M-H]- 217.023664 150.1
[M+NH4]+ 236.064763 165.7
[M+K]+ 256.994098 144.7
[M+H-H2O]+ 201.028200 141.4
[M+HCOO]- 263.029141 160.1
[M+CH3COO]- 277.044791 180.3
[M+Na-2H]- 239.005606 146.7
[M]+ 218.03039142 147.5
[M]- 218.03148858 147.5
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

patents stripe