CID 27532

1,3-propanediol dimethanesulfonate

Structural Information

Molecular Formula
C5H12O6S2
SMILES
CS(=O)(=O)OCCCOS(=O)(=O)C
InChI
InChI=1S/C5H12O6S2/c1-12(6,7)10-4-3-5-11-13(2,8)9/h3-5H2,1-2H3
InChIKey
MAIFZJHANFOZHK-UHFFFAOYSA-N
Compound name
3-methylsulfonyloxypropyl methanesulfonate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

292
Patents

232.00754 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.01482 146.5
[M+Na]+ 254.99676 154.2
[M-H]- 231.00026 146.5
[M+NH4]+ 250.04136 164.3
[M+K]+ 270.97070 152.3
[M+H-H2O]+ 215.00480 141.3
[M+HCOO]- 277.00574 158.2
[M+CH3COO]- 291.02139 182.4
[M+Na-2H]- 252.98221 150.4
[M]+ 232.00699 154.4
[M]- 232.00809 154.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe