CID 139597387

Ns00094984

Structural Information

Molecular Formula
C21H36O3S
SMILES
CCCCCCCCCC(CCCCC)C1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C21H36O3S/c1-3-5-7-8-9-10-12-14-19(13-11-6-4-2)20-15-17-21(18-16-20)25(22,23)24/h15-19H,3-14H2,1-2H3,(H,22,23,24)
InChIKey
UUVZUCOHJPEGJA-UHFFFAOYSA-N
Compound name
4-pentadecan-6-ylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.23853 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.245806 193.1
[M+Na]+ 391.227748 196.1
[M-H]- 367.231254 193.5
[M+NH4]+ 386.272353 205.3
[M+K]+ 407.201688 190.6
[M+H-H2O]+ 351.235790 185.6
[M+HCOO]- 413.236731 205.3
[M+CH3COO]- 427.252381 215.1
[M+Na-2H]- 389.213196 190.6
[M]+ 368.23798142 199.7
[M]- 368.23907858 199.7
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.