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

5
Patents

218.03094 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.03822 144.8
[M+Na]+ 241.02016 152.3
[M-H]- 217.02366 150.1
[M+NH4]+ 236.06476 165.7
[M+K]+ 256.99410 144.7
[M+H-H2O]+ 201.02820 141.4
[M+HCOO]- 263.02914 160.1
[M+CH3COO]- 277.04479 180.3
[M+Na-2H]- 239.00561 146.7
[M]+ 218.03039 147.5
[M]- 218.03149 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