CID 139594215

C21-sas

Structural Information

Molecular Formula
C21H44O3S
SMILES
CCCCCCCCCCC(CCCCCCCCCC)S(=O)(=O)O
InChI
InChI=1S/C21H44O3S/c1-3-5-7-9-11-13-15-17-19-21(25(22,23)24)20-18-16-14-12-10-8-6-4-2/h21H,3-20H2,1-2H3,(H,22,23,24)
InChIKey
AQXMUZIEAPVCJB-UHFFFAOYSA-N
Compound name
henicosane-11-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.30112 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.30840 199.8
[M+Na]+ 399.29034 200.6
[M-H]- 375.29384 196.0
[M+NH4]+ 394.33494 211.7
[M+K]+ 415.26428 195.5
[M+H-H2O]+ 359.29838 192.6
[M+HCOO]- 421.29932 210.3
[M+CH3COO]- 435.31497 218.4
[M+Na-2H]- 397.27579 195.3
[M]+ 376.30057 208.6
[M]- 376.30167 208.6
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.