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]+ 383.26146 196.6
[M+Na]+ 405.24340 200.0
[M-H]- 381.24690 197.2
[M+NH4]+ 400.28800 208.6
[M+K]+ 421.21734 194.4
[M+H-H2O]+ 365.25144 189.2
[M+HCOO]- 427.25238 208.4
[M+CH3COO]- 441.26803 219.3
[M+Na-2H]- 403.22885 193.1
[M]+ 382.25363 204.0
[M]- 382.25473 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.