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]+ 255.05080 152.6
[M+Na]+ 277.03274 157.6
[M-H]- 253.03624 156.7
[M+NH4]+ 272.07734 169.1
[M+K]+ 293.00668 152.6
[M+H-H2O]+ 237.04078 146.4
[M+HCOO]- 299.04172 160.8
[M+CH3COO]- 313.05737 188.2
[M+Na-2H]- 275.01819 152.1
[M]+ 254.04297 150.1
[M]- 254.04407 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.