CID 206207

Benzeneacetic acid, 4-(1,3-dithian-2-yl)-

Structural Information

Molecular Formula
C12H14O2S2
SMILES
C1CSC(SC1)C2=CC=C(C=C2)CC(=O)O
InChI
InChI=1S/C12H14O2S2/c13-11(14)8-9-2-4-10(5-3-9)12-15-6-1-7-16-12/h2-5,12H,1,6-8H2,(H,13,14)
InChIKey
ABYVBJNCCFGGAG-UHFFFAOYSA-N
Compound name
2-[4-(1,3-dithian-2-yl)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.04352 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.050796 152.6
[M+Na]+ 277.032738 157.6
[M-H]- 253.036244 156.7
[M+NH4]+ 272.077343 169.1
[M+K]+ 293.006678 152.6
[M+H-H2O]+ 237.040780 146.4
[M+HCOO]- 299.041721 160.8
[M+CH3COO]- 313.057371 188.2
[M+Na-2H]- 275.018186 152.1
[M]+ 254.04297142 150.1
[M]- 254.04406858 150.1
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.