CID 12231502

4,5,6,7-tetrahydro-1-benzothiophene-2-carbaldehyde

Structural Information

Molecular Formula
C9H10OS
SMILES
C1CCC2=C(C1)C=C(S2)C=O
InChI
InChI=1S/C9H10OS/c10-6-8-5-7-3-1-2-4-9(7)11-8/h5-6H,1-4H2
InChIKey
YLGIEQLKBWKRRT-UHFFFAOYSA-N
Compound name
4,5,6,7-tetrahydro-1-benzothiophene-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

166.04524 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.05252 132.9
[M+Na]+ 189.03446 141.4
[M-H]- 165.03796 137.6
[M+NH4]+ 184.07906 157.1
[M+K]+ 205.00840 138.6
[M+H-H2O]+ 149.04250 128.3
[M+HCOO]- 211.04344 150.6
[M+CH3COO]- 225.05909 175.6
[M+Na-2H]- 187.01991 136.0
[M]+ 166.04469 133.2
[M]- 166.04579 133.2
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