CID 12231502

57021-53-1

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]+ 167.052516 132.9
[M+Na]+ 189.034458 141.4
[M-H]- 165.037964 137.6
[M+NH4]+ 184.079063 157.1
[M+K]+ 205.008398 138.6
[M+H-H2O]+ 149.042500 128.3
[M+HCOO]- 211.043441 150.6
[M+CH3COO]- 225.059091 175.6
[M+Na-2H]- 187.019906 136.0
[M]+ 166.04469142 133.2
[M]- 166.04578858 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