CID 818567

3354-38-9

Structural Information

Molecular Formula
C6H7NO2S3
SMILES
CCOC(=O)C1=C(SSC1=S)N
InChI
InChI=1S/C6H7NO2S3/c1-2-9-5(8)3-4(7)11-12-6(3)10/h2,7H2,1H3
InChIKey
AJKJMMOOZCTJMG-UHFFFAOYSA-N
Compound name
ethyl 3-amino-5-sulfanylidenedithiole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

0
Patents

220.9639 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.97118 143.4
[M+Na]+ 243.95312 152.9
[M-H]- 219.95662 146.3
[M+NH4]+ 238.99772 163.4
[M+K]+ 259.92706 147.0
[M+H-H2O]+ 203.96116 138.2
[M+HCOO]- 265.96210 151.9
[M+CH3COO]- 279.97775 185.9
[M+Na-2H]- 241.93857 141.3
[M]+ 220.96335 145.0
[M]- 220.96445 145.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.