CID 6484123

5-acetyl-3-thiophenecarbaldehyde

Structural Information

Molecular Formula
C7H6O2S
SMILES
CC(=O)C1=CC(=CS1)C=O
InChI
InChI=1S/C7H6O2S/c1-5(9)7-2-6(3-8)4-10-7/h2-4H,1H3
InChIKey
VKJNQKRCLQBBBZ-UHFFFAOYSA-N
Compound name
5-acetylthiophene-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

154.00885 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.016126 129.3
[M+Na]+ 176.998068 139.0
[M-H]- 153.001574 133.9
[M+NH4]+ 172.042673 152.9
[M+K]+ 192.972008 137.3
[M+H-H2O]+ 137.006110 124.7
[M+HCOO]- 199.007051 149.8
[M+CH3COO]- 213.022701 173.5
[M+Na-2H]- 174.983516 131.0
[M]+ 154.00830142 132.8
[M]- 154.00939858 132.8
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

patents stripe