CID 9574610

Chembl89518

Structural Information

Molecular Formula
C7H9NO2S2
SMILES
CO/N=C/C1=CC=C(SS1)CO
InChI
InChI=1S/C7H9NO2S2/c1-10-8-4-6-2-3-7(5-9)12-11-6/h2-4,9H,5H2,1H3/b8-4+
InChIKey
UDTOAHSRTUVNHQ-XBXARRHUSA-N
Compound name
[6-[(E)-methoxyiminomethyl]dithiin-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

203.00748 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.01476 137.9
[M+Na]+ 225.99670 145.4
[M-H]- 202.00020 141.2
[M+NH4]+ 221.04130 157.3
[M+K]+ 241.97064 141.6
[M+H-H2O]+ 186.00474 131.9
[M+HCOO]- 248.00568 152.0
[M+CH3COO]- 262.02133 182.8
[M+Na-2H]- 223.98215 140.5
[M]+ 203.00693 140.1
[M]- 203.00803 140.1
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.