CID 22732325

1-propanol, 3-(methylsulfonyl)-, 1-(4-methylbenzenesulfonate)

Structural Information

Molecular Formula
C11H16O5S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCCS(=O)(=O)C
InChI
InChI=1S/C11H16O5S2/c1-10-4-6-11(7-5-10)18(14,15)16-8-3-9-17(2,12)13/h4-7H,3,8-9H2,1-2H3
InChIKey
AXUFUWARAAYMCG-UHFFFAOYSA-N
Compound name
3-methylsulfonylpropyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

457
Patents

292.0439 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.05118 163.3
[M+Na]+ 315.03312 171.3
[M-H]- 291.03662 166.6
[M+NH4]+ 310.07772 179.2
[M+K]+ 331.00706 167.2
[M+H-H2O]+ 275.04116 157.2
[M+HCOO]- 337.04210 174.9
[M+CH3COO]- 351.05775 194.7
[M+Na-2H]- 313.01857 166.6
[M]+ 292.04335 170.2
[M]- 292.04445 170.2
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

patents stripe