CID 382193

Nsc669652

Structural Information

Molecular Formula
C18H20OS2
SMILES
C1CSC(SC1)CC2=CC=C(C=C2)OCC3=CC=CC=C3
InChI
InChI=1S/C18H20OS2/c1-2-5-16(6-3-1)14-19-17-9-7-15(8-10-17)13-18-20-11-4-12-21-18/h1-3,5-10,18H,4,11-14H2
InChIKey
PQENHLGBQQLYJZ-UHFFFAOYSA-N
Compound name
2-[(4-phenylmethoxyphenyl)methyl]-1,3-dithiane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.09555 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.10283 169.0
[M+Na]+ 339.08477 174.0
[M-H]- 315.08827 177.0
[M+NH4]+ 334.12937 183.6
[M+K]+ 355.05871 167.6
[M+H-H2O]+ 299.09281 161.0
[M+HCOO]- 361.09375 179.4
[M+CH3COO]- 375.10940 178.8
[M+Na-2H]- 337.07022 169.5
[M]+ 316.09500 167.7
[M]- 316.09610 167.7
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.