CID 131751128

(2e,11z)-5-[5-(methylthio)-4-penten-2-ynyl]-2-furanacrolein

Structural Information

Molecular Formula
C13H12O2S
SMILES
CS/C=C\C#CCC1=CC=C(O1)/C=C\C=O
InChI
InChI=1S/C13H12O2S/c1-16-11-4-2-3-6-12-8-9-13(15-12)7-5-10-14/h4-5,7-11H,6H2,1H3/b7-5-,11-4-
InChIKey
UGVHOJSVUOERFS-QXOCYMRCSA-N
Compound name
(Z)-3-[5-[(Z)-5-methylsulfanylpent-4-en-2-ynyl]furan-2-yl]prop-2-enal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.0558 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.063076 156.2
[M+Na]+ 255.045018 167.5
[M-H]- 231.048524 159.6
[M+NH4]+ 250.089623 173.8
[M+K]+ 271.018958 162.8
[M+H-H2O]+ 215.053060 144.7
[M+HCOO]- 277.054001 170.0
[M+CH3COO]- 291.069651 193.2
[M+Na-2H]- 253.030466 156.3
[M]+ 232.05525142 155.7
[M]- 232.05634858 155.7
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.