CID 134812263

(e)-4-(6-methyl-1,2-dithiin-3-yl)but-1-en-3-yn-1-yl acetate

Structural Information

Molecular Formula
C11H10O2S2
SMILES
CC1=CC=C(SS1)C#C/C=C/OC(=O)C
InChI
InChI=1S/C11H10O2S2/c1-9-6-7-11(15-14-9)5-3-4-8-13-10(2)12/h4,6-8H,1-2H3/b8-4+
InChIKey
YSTPFCQUDPONSV-XBXARRHUSA-N
Compound name
[(E)-4-(6-methyldithiin-3-yl)but-1-en-3-ynyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.01222 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.01950 157.6
[M+Na]+ 261.00144 167.7
[M-H]- 237.00494 160.8
[M+NH4]+ 256.04604 174.5
[M+K]+ 276.97538 162.8
[M+H-H2O]+ 221.00948 146.4
[M+HCOO]- 283.01042 164.3
[M+CH3COO]- 297.02607 193.8
[M+Na-2H]- 258.98689 156.1
[M]+ 238.01167 154.9
[M]- 238.01277 154.9
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.