CID 206205

43153-09-9

Structural Information

Molecular Formula
C12H14O2S2
SMILES
CC(C1=CC=C(C=C1)C2SCCS2)C(=O)O
InChI
InChI=1S/C12H14O2S2/c1-8(11(13)14)9-2-4-10(5-3-9)12-15-6-7-16-12/h2-5,8,12H,6-7H2,1H3,(H,13,14)
InChIKey
DJTZSGUITGHJEF-UHFFFAOYSA-N
Compound name
2-[4-(1,3-dithiolan-2-yl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.04352 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.05080 155.9
[M+Na]+ 277.03274 162.0
[M-H]- 253.03624 160.9
[M+NH4]+ 272.07734 174.5
[M+K]+ 293.00668 157.8
[M+H-H2O]+ 237.04078 150.6
[M+HCOO]- 299.04172 165.3
[M+CH3COO]- 313.05737 188.6
[M+Na-2H]- 275.01819 152.7
[M]+ 254.04297 155.5
[M]- 254.04407 155.5
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

No patent data available for this compound.