CID 3557887

3-(2-methyl-1,3-dithiolan-2-yl)propanoic acid

Structural Information

Molecular Formula
C7H12O2S2
SMILES
CC1(SCCS1)CCC(=O)O
InChI
InChI=1S/C7H12O2S2/c1-7(3-2-6(8)9)10-4-5-11-7/h2-5H2,1H3,(H,8,9)
InChIKey
MCMHDCNNAZVZAV-UHFFFAOYSA-N
Compound name
3-(2-methyl-1,3-dithiolan-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4283
Patents

192.02788 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.03516 140.6
[M+Na]+ 215.01710 147.9
[M+NH4]+ 210.06170 150.5
[M+K]+ 230.99104 139.5
[M-H]- 191.02060 140.9
[M+Na-2H]- 213.00255 143.9
[M]+ 192.02733 142.6
[M]- 192.02843 142.6
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