CID 138401187

1-tetradecanesulfonic acid, (dimethylphenyl)-

Structural Information

Molecular Formula
C22H38O3S
SMILES
CCCCCCCC(CCCCCCS(=O)(=O)O)C1=CC(=C(C=C1)C)C
InChI
InChI=1S/C22H38O3S/c1-4-5-6-7-10-13-21(22-16-15-19(2)20(3)18-22)14-11-8-9-12-17-26(23,24)25/h15-16,18,21H,4-14,17H2,1-3H3,(H,23,24,25)
InChIKey
XBGPXBXAQVDNIB-UHFFFAOYSA-N
Compound name
7-(3,4-dimethylphenyl)tetradecane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

382.25418 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.261456 196.6
[M+Na]+ 405.243398 200.0
[M-H]- 381.246904 197.2
[M+NH4]+ 400.288003 208.6
[M+K]+ 421.217338 194.4
[M+H-H2O]+ 365.251440 189.2
[M+HCOO]- 427.252381 208.4
[M+CH3COO]- 441.268031 219.3
[M+Na-2H]- 403.228846 193.1
[M]+ 382.25363142 204.0
[M]- 382.25472858 204.0
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.