CID 19048

Thiochroman-4-one

Structural Information

Molecular Formula
C9H8OS
SMILES
C1CSC2=CC=CC=C2C1=O
InChI
InChI=1S/C9H8OS/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4H,5-6H2
InChIKey
CVQSWZMJOGOPAV-UHFFFAOYSA-N
Compound name
2,3-dihydrothiochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1013
Patents

164.02959 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.03687 128.7
[M+Na]+ 187.01881 137.1
[M-H]- 163.02231 133.4
[M+NH4]+ 182.06341 151.1
[M+K]+ 202.99275 134.0
[M+H-H2O]+ 147.02685 123.6
[M+HCOO]- 209.02779 145.7
[M+CH3COO]- 223.04344 142.6
[M+Na-2H]- 185.00426 134.6
[M]+ 164.02904 128.1
[M]- 164.03014 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