CID 61596

Sodium pentadecyl sulfate

Structural Information

Molecular Formula
C15H32O4S
SMILES
CCCCCCCCCCCCCCCOS(=O)(=O)O
InChI
InChI=1S/C15H32O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-20(16,17)18/h2-15H2,1H3,(H,16,17,18)
InChIKey
COUMKTRLCGRAAA-UHFFFAOYSA-N
Compound name
pentadecyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2985
Patents

308.20212 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.20940 176.7
[M+Na]+ 331.19134 180.1
[M-H]- 307.19484 174.0
[M+NH4]+ 326.23594 191.4
[M+K]+ 347.16528 176.5
[M+H-H2O]+ 291.19938 170.3
[M+HCOO]- 353.20032 190.4
[M+CH3COO]- 367.21597 201.9
[M+Na-2H]- 329.17679 176.3
[M]+ 308.20157 185.3
[M]- 308.20267 185.3
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