CID 206208

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

Structural Information

Molecular Formula
C11H12O2S2
SMILES
C1CSC(S1)C2=CC=C(C=C2)CC(=O)O
InChI
InChI=1S/C11H12O2S2/c12-10(13)7-8-1-3-9(4-2-8)11-14-5-6-15-11/h1-4,11H,5-7H2,(H,12,13)
InChIKey
HDOVOVUJZZGHPE-UHFFFAOYSA-N
Compound name
2-[4-(1,3-dithiolan-2-yl)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.02788 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.03516 151.4
[M+Na]+ 263.01710 158.4
[M-H]- 239.02060 156.5
[M+NH4]+ 258.06170 170.7
[M+K]+ 278.99104 153.9
[M+H-H2O]+ 223.02514 146.2
[M+HCOO]- 285.02608 162.3
[M+CH3COO]- 299.04173 184.8
[M+Na-2H]- 261.00255 149.6
[M]+ 240.02733 151.2
[M]- 240.02843 151.2
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.