CID 14540702

2-[(5-methylsulfinyl)-4-penten-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene

Structural Information

Molecular Formula
C13H14O3S
SMILES
CS(=O)/C=C\C#C/C=C/1\C=CC2(O1)CCCO2
InChI
InChI=1S/C13H14O3S/c1-17(14)11-4-2-3-6-12-7-9-13(16-12)8-5-10-15-13/h4,6-7,9,11H,5,8,10H2,1H3/b11-4-,12-6+
InChIKey
HGPOBYCDHSNTNP-QFQHGIJPSA-N
Compound name
(2E)-2-[(Z)-5-methylsulfinylpent-4-en-2-ynylidene]-1,6-dioxaspiro[4.4]non-3-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.06636 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.07364 162.1
[M+Na]+ 273.05558 173.1
[M-H]- 249.05908 167.3
[M+NH4]+ 268.10018 181.1
[M+K]+ 289.02952 168.6
[M+H-H2O]+ 233.06362 152.0
[M+HCOO]- 295.06456 172.8
[M+CH3COO]- 309.08021 192.2
[M+Na-2H]- 271.04103 161.8
[M]+ 250.06581 158.4
[M]- 250.06691 158.4
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.