CID 6450594

Brn 4426432

Structural Information

Molecular Formula
C14H14OS
SMILES
CCCC1=C/C(=C\C2=CC=CC=C2)/C(=O)S1
InChI
InChI=1S/C14H14OS/c1-2-6-13-10-12(14(15)16-13)9-11-7-4-3-5-8-11/h3-5,7-10H,2,6H2,1H3/b12-9+
InChIKey
ZSSJUMWMZYLBLP-FMIVXFBMSA-N
Compound name
(3E)-3-benzylidene-5-propylthiophen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.07654 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.08382 151.8
[M+Na]+ 253.06576 160.5
[M-H]- 229.06926 159.0
[M+NH4]+ 248.11036 172.6
[M+K]+ 269.03970 155.6
[M+H-H2O]+ 213.07380 145.8
[M+HCOO]- 275.07474 171.2
[M+CH3COO]- 289.09039 188.0
[M+Na-2H]- 251.05121 151.8
[M]+ 230.07599 153.5
[M]- 230.07709 153.5
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.