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]+ 233.06308 156.2
[M+Na]+ 255.04502 167.5
[M-H]- 231.04852 159.6
[M+NH4]+ 250.08962 173.8
[M+K]+ 271.01896 162.8
[M+H-H2O]+ 215.05306 144.7
[M+HCOO]- 277.05400 170.0
[M+CH3COO]- 291.06965 193.2
[M+Na-2H]- 253.03047 156.3
[M]+ 232.05525 155.7
[M]- 232.05635 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.