CID 134812266

(6-(but-3-en-1-yn-1-yl)-1,2-dithiin-3-yl)methanol

Structural Information

Molecular Formula
C9H8OS2
SMILES
C=CC#CC1=CC=C(SS1)CO
InChI
InChI=1S/C9H8OS2/c1-2-3-4-8-5-6-9(7-10)12-11-8/h2,5-6,10H,1,7H2
InChIKey
VCJIAKKCOXIPRO-UHFFFAOYSA-N
Compound name
(6-but-3-en-1-ynyldithiin-3-yl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.00166 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.00894 146.0
[M+Na]+ 218.99088 156.7
[M-H]- 194.99438 148.2
[M+NH4]+ 214.03548 163.9
[M+K]+ 234.96482 151.1
[M+H-H2O]+ 178.99892 135.6
[M+HCOO]- 240.99986 152.6
[M+CH3COO]- 255.01551 185.7
[M+Na-2H]- 216.97633 145.9
[M]+ 196.00111 141.1
[M]- 196.00221 141.1
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.