CID 5462881

3-(thiophen-2-yl)prop-2-enal

Structural Information

Molecular Formula
C7H6OS
SMILES
C1=CSC(=C1)/C=C/C=O
InChI
InChI=1S/C7H6OS/c8-5-1-3-7-4-2-6-9-7/h1-6H/b3-1+
InChIKey
IEAUKTACQUVNLS-HNQUOIGGSA-N
Compound name
(E)-3-thiophen-2-ylprop-2-enal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

142
Patents

138.01393 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.021206 126.4
[M+Na]+ 161.003148 135.8
[M-H]- 137.006654 130.7
[M+NH4]+ 156.047753 150.6
[M+K]+ 176.977088 133.2
[M+H-H2O]+ 121.011190 121.6
[M+HCOO]- 183.012131 147.8
[M+CH3COO]- 197.027781 169.0
[M+Na-2H]- 158.988596 129.7
[M]+ 138.01338142 128.6
[M]- 138.01447858 128.6
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