CID 11001756

Butanoic acid, 4-(dodecylsulfonyl)-

Structural Information

Molecular Formula
C16H32O4S
SMILES
CCCCCCCCCCCCS(=O)(=O)CCCC(=O)O
InChI
InChI=1S/C16H32O4S/c1-2-3-4-5-6-7-8-9-10-11-14-21(19,20)15-12-13-16(17)18/h2-15H2,1H3,(H,17,18)
InChIKey
JBXDGVSAYRWVET-UHFFFAOYSA-N
Compound name
4-dodecylsulfonylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

320.20212 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.20940 180.1
[M+Na]+ 343.19134 183.1
[M-H]- 319.19484 177.2
[M+NH4]+ 338.23594 194.1
[M+K]+ 359.16528 179.2
[M+H-H2O]+ 303.19938 173.7
[M+HCOO]- 365.20032 192.6
[M+CH3COO]- 379.21597 204.8
[M+Na-2H]- 341.17679 178.1
[M]+ 320.20157 187.7
[M]- 320.20267 187.7
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