CID 2737140

17257-10-2

Structural Information

Molecular Formula
C13H8OS
SMILES
C1=CC=C(C=C1)C#CC2=CC=C(S2)C=O
InChI
InChI=1S/C13H8OS/c14-10-13-9-8-12(15-13)7-6-11-4-2-1-3-5-11/h1-5,8-10H
InChIKey
YFMUACLZRVJOBK-UHFFFAOYSA-N
Compound name
5-(2-phenylethynyl)thiophene-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

84
Patents

212.02959 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.03687 154.8
[M+Na]+ 235.01881 167.4
[M-H]- 211.02231 160.5
[M+NH4]+ 230.06341 174.0
[M+K]+ 250.99275 160.5
[M+H-H2O]+ 195.02685 142.9
[M+HCOO]- 257.02779 170.1
[M+CH3COO]- 271.04344 166.8
[M+Na-2H]- 233.00426 155.6
[M]+ 212.02904 151.6
[M]- 212.03014 151.6
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

patents stripe