CID 53665605

3,4-dihydro-2h-1-benzothiopyran-6-carbaldehyde

Structural Information

Molecular Formula
C10H10OS
SMILES
C1CC2=C(C=CC(=C2)C=O)SC1
InChI
InChI=1S/C10H10OS/c11-7-8-3-4-10-9(6-8)2-1-5-12-10/h3-4,6-7H,1-2,5H2
InChIKey
AWIZSXDXNGDBBO-UHFFFAOYSA-N
Compound name
3,4-dihydro-2H-thiochromene-6-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

178.04524 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.052516 133.3
[M+Na]+ 201.034458 141.2
[M-H]- 177.037964 137.7
[M+NH4]+ 196.079063 155.1
[M+K]+ 217.008398 137.9
[M+H-H2O]+ 161.042500 127.9
[M+HCOO]- 223.043441 149.9
[M+CH3COO]- 237.059091 146.7
[M+Na-2H]- 199.019906 138.6
[M]+ 178.04469142 133.0
[M]- 178.04578858 133.0
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