CID 9574609

Chembl313252

Structural Information

Molecular Formula
C6H7NO2S2
SMILES
C1=C(SSC(=C1)/C=N/O)CO
InChI
InChI=1S/C6H7NO2S2/c8-4-6-2-1-5(3-7-9)10-11-6/h1-3,8-9H,4H2/b7-3+
InChIKey
SNXRBEYXVIJKOT-XVNBXDOJSA-N
Compound name
[6-[(E)-hydroxyiminomethyl]dithiin-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

188.99182 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.99910 133.6
[M+Na]+ 211.98104 141.0
[M-H]- 187.98454 135.6
[M+NH4]+ 207.02564 152.8
[M+K]+ 227.95498 136.5
[M+H-H2O]+ 171.98908 128.1
[M+HCOO]- 233.99002 146.5
[M+CH3COO]- 248.00567 177.3
[M+Na-2H]- 209.96649 136.3
[M]+ 188.99127 133.6
[M]- 188.99237 133.6
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.