CID 319249

3,4-dihydro-1h-2-benzothiopyran-4-ol

Structural Information

Molecular Formula
C9H10OS
SMILES
C1C(C2=CC=CC=C2CS1)O
InChI
InChI=1S/C9H10OS/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-4,9-10H,5-6H2
InChIKey
LMGWYNSDSPJQFX-UHFFFAOYSA-N
Compound name
3,4-dihydro-1H-isothiochromen-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

166.04524 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.052516 129.8
[M+Na]+ 189.034458 137.5
[M-H]- 165.037964 133.0
[M+NH4]+ 184.079063 151.5
[M+K]+ 205.008398 134.1
[M+H-H2O]+ 149.042500 125.0
[M+HCOO]- 211.043441 145.1
[M+CH3COO]- 225.059091 143.0
[M+Na-2H]- 187.019906 135.4
[M]+ 166.04469142 128.1
[M]- 166.04578858 128.1
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