CID 496467

Nsc689730

Structural Information

Molecular Formula
C14H20O2S2
SMILES
CC(CC1(SCCCS1)C2=CC=C(C=C2)OC)O
InChI
InChI=1S/C14H20O2S2/c1-11(15)10-14(17-8-3-9-18-14)12-4-6-13(16-2)7-5-12/h4-7,11,15H,3,8-10H2,1-2H3
InChIKey
ILXQJYPVLUIEPR-UHFFFAOYSA-N
Compound name
1-[2-(4-methoxyphenyl)-1,3-dithian-2-yl]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

284.09048 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.09776 161.2
[M+Na]+ 307.07970 165.7
[M-H]- 283.08320 165.0
[M+NH4]+ 302.12430 178.5
[M+K]+ 323.05364 161.3
[M+H-H2O]+ 267.08774 155.3
[M+HCOO]- 329.08868 168.5
[M+CH3COO]- 343.10433 194.4
[M+Na-2H]- 305.06515 161.4
[M]+ 284.08993 160.5
[M]- 284.09103 160.5
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

patents stripe