CID 6474433

Chembl86549

Structural Information

Molecular Formula
C8H7NOS2
SMILES
C1=C(SSC(=C1)/C=C/C#N)CO
InChI
InChI=1S/C8H7NOS2/c9-5-1-2-7-3-4-8(6-10)12-11-7/h1-4,10H,6H2/b2-1+
InChIKey
YINMMPGMIBGLQQ-OWOJBTEDSA-N
Compound name
(E)-3-[6-(hydroxymethyl)dithiin-3-yl]prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

196.9969 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.00418 145.4
[M+Na]+ 219.98612 155.7
[M-H]- 195.98962 148.6
[M+NH4]+ 215.03072 163.3
[M+K]+ 235.96006 151.0
[M+H-H2O]+ 179.99416 134.2
[M+HCOO]- 241.99510 154.1
[M+CH3COO]- 256.01075 190.2
[M+Na-2H]- 217.97157 146.4
[M]+ 196.99635 141.0
[M]- 196.99745 141.0
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

patents stripe