CID 44149342

Phenol, thiobis(tetrapropylene-, calcium salt

Structural Information

Molecular Formula
C12H16OS
SMILES
CC1CC2=C(CC(S1)C)C(=CC=C2)O
InChI
InChI=1S/C12H16OS/c1-8-6-10-4-3-5-12(13)11(10)7-9(2)14-8/h3-5,8-9,13H,6-7H2,1-2H3
InChIKey
UCBICANXWJOXDL-UHFFFAOYSA-N
Compound name
2,4-dimethyl-1,2,4,5-tetrahydro-3-benzothiepin-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.0922 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.09948 141.9
[M+Na]+ 231.08142 147.5
[M-H]- 207.08492 146.2
[M+NH4]+ 226.12602 160.9
[M+K]+ 247.05536 148.4
[M+H-H2O]+ 191.08946 138.1
[M+HCOO]- 253.09040 155.5
[M+CH3COO]- 267.10605 153.6
[M+Na-2H]- 229.06687 143.9
[M]+ 208.09165 138.6
[M]- 208.09275 138.6
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

No patent data available for this compound.