CID 9902725

Ns00095002

Structural Information

Molecular Formula
C16H34O4S
SMILES
CCCCCCCCCC(CCCCC)COS(=O)(=O)O
InChI
InChI=1S/C16H34O4S/c1-3-5-7-8-9-10-12-14-16(13-11-6-4-2)15-20-21(17,18)19/h16H,3-15H2,1-2H3,(H,17,18,19)
InChIKey
LLHFTJGHIMAIOZ-UHFFFAOYSA-N
Compound name
2-pentylundecyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.21777 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.225046 181.4
[M+Na]+ 345.206988 184.1
[M-H]- 321.210494 178.5
[M+NH4]+ 340.251593 195.4
[M+K]+ 361.180928 180.8
[M+H-H2O]+ 305.215030 174.9
[M+HCOO]- 367.215971 193.7
[M+CH3COO]- 381.231621 205.6
[M+Na-2H]- 343.192436 179.4
[M]+ 322.21722142 189.7
[M]- 322.21831858 189.7
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

No patent data available for this compound.