CID 4962324

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

Structural Information

Molecular Formula
C12H14O3S2
SMILES
C1CSC(SC1)C2=CC=C(C=C2)OCC(=O)O
InChI
InChI=1S/C12H14O3S2/c13-11(14)8-15-10-4-2-9(3-5-10)12-16-6-1-7-17-12/h2-5,12H,1,6-8H2,(H,13,14)
InChIKey
PSGAXIUHFGMUEJ-UHFFFAOYSA-N
Compound name
2-[4-(1,3-dithian-2-yl)phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

270.03842 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.04570 156.2
[M+Na]+ 293.02764 160.9
[M-H]- 269.03114 160.2
[M+NH4]+ 288.07224 171.9
[M+K]+ 309.00158 156.4
[M+H-H2O]+ 253.03568 149.8
[M+HCOO]- 315.03662 164.7
[M+CH3COO]- 329.05227 190.2
[M+Na-2H]- 291.01309 155.9
[M]+ 270.03787 155.1
[M]- 270.03897 155.1
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

patents stripe