CID 70647

3,4-dihydro-6-methyl-2h-1-benzothiopyran 1,1-dioxide

Structural Information

Molecular Formula
C10H12O2S
SMILES
CC1=CC2=C(C=C1)S(=O)(=O)CCC2
InChI
InChI=1S/C10H12O2S/c1-8-4-5-10-9(7-8)3-2-6-13(10,11)12/h4-5,7H,2-3,6H2,1H3
InChIKey
WSZWAAAVGHPCNK-UHFFFAOYSA-N
Compound name
6-methyl-3,4-dihydro-2H-thiochromene 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

196.0558 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.063076 136.2
[M+Na]+ 219.045018 145.9
[M-H]- 195.048524 141.2
[M+NH4]+ 214.089623 159.5
[M+K]+ 235.018958 142.7
[M+H-H2O]+ 179.053060 131.4
[M+HCOO]- 241.054001 153.1
[M+CH3COO]- 255.069651 180.6
[M+Na-2H]- 217.030466 142.3
[M]+ 196.05525142 137.4
[M]- 196.05634858 137.4
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