CID 14227602

Tetradecane-7-sulfonic acid

Structural Information

Molecular Formula
C14H30O3S
SMILES
CCCCCCCC(CCCCCC)S(=O)(=O)O
InChI
InChI=1S/C14H30O3S/c1-3-5-7-9-11-13-14(18(15,16)17)12-10-8-6-4-2/h14H,3-13H2,1-2H3,(H,15,16,17)
InChIKey
MZBFYGYTZIZFQC-UHFFFAOYSA-N
Compound name
tetradecane-7-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

278.19156 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.198836 169.6
[M+Na]+ 301.180778 173.4
[M-H]- 277.184284 167.3
[M+NH4]+ 296.225383 185.6
[M+K]+ 317.154718 170.1
[M+H-H2O]+ 261.188820 163.8
[M+HCOO]- 323.189761 182.4
[M+CH3COO]- 337.205411 197.7
[M+Na-2H]- 299.166226 168.4
[M]+ 278.19101142 175.8
[M]- 278.19210858 175.8
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