CID 6474432

Chembl86675

Structural Information

Molecular Formula
C9H10O3S2
SMILES
COC(=O)/C=C/C1=CC=C(SS1)CO
InChI
InChI=1S/C9H10O3S2/c1-12-9(11)5-4-7-2-3-8(6-10)14-13-7/h2-5,10H,6H2,1H3/b5-4+
InChIKey
NXVMPZICJNOGOA-SNAWJCMRSA-N
Compound name
methyl (E)-3-[6-(hydroxymethyl)dithiin-3-yl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

230.00714 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.01442 146.4
[M+Na]+ 252.99636 153.2
[M-H]- 228.99986 148.2
[M+NH4]+ 248.04096 164.2
[M+K]+ 268.97030 148.7
[M+H-H2O]+ 213.00440 140.8
[M+HCOO]- 275.00534 156.9
[M+CH3COO]- 289.02099 182.7
[M+Na-2H]- 250.98181 146.2
[M]+ 230.00659 148.4
[M]- 230.00769 148.4
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.