CID 206204

4-(1,3-dithian-2-yl)-alpha-methylbenzeneacetic acid

Structural Information

Molecular Formula
C13H16O2S2
SMILES
CC(C1=CC=C(C=C1)C2SCCCS2)C(=O)O
InChI
InChI=1S/C13H16O2S2/c1-9(12(14)15)10-3-5-11(6-4-10)13-16-7-2-8-17-13/h3-6,9,13H,2,7-8H2,1H3,(H,14,15)
InChIKey
DNPGTDLVZYNMOG-UHFFFAOYSA-N
Compound name
2-[4-(1,3-dithian-2-yl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.05917 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.06645 156.8
[M+Na]+ 291.04839 160.9
[M-H]- 267.05189 160.7
[M+NH4]+ 286.09299 172.6
[M+K]+ 307.02233 156.2
[M+H-H2O]+ 251.05643 150.5
[M+HCOO]- 313.05737 163.6
[M+CH3COO]- 327.07302 192.0
[M+Na-2H]- 289.03384 154.9
[M]+ 268.05862 154.1
[M]- 268.05972 154.1
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.