CID 4961854

2-[4-(1,3-dithiolan-2-yl)phenoxy]acetic acid

Structural Information

Molecular Formula
C11H12O3S2
SMILES
C1CSC(S1)C2=CC=C(C=C2)OCC(=O)O
InChI
InChI=1S/C11H12O3S2/c12-10(13)7-14-9-3-1-8(2-4-9)11-15-5-6-16-11/h1-4,11H,5-7H2,(H,12,13)
InChIKey
LQUMXSSIHJIHOE-UHFFFAOYSA-N
Compound name
2-[4-(1,3-dithiolan-2-yl)phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.0228 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.03008 155.0
[M+Na]+ 279.01202 161.6
[M-H]- 255.01552 159.9
[M+NH4]+ 274.05662 173.4
[M+K]+ 294.98596 157.6
[M+H-H2O]+ 239.02006 149.5
[M+HCOO]- 301.02100 166.0
[M+CH3COO]- 315.03665 186.8
[M+Na-2H]- 276.99747 153.4
[M]+ 256.02225 156.0
[M]- 256.02335 156.0
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.