CID 15593868

Benzenesulfonic acid, decyl-, sodium salt

Structural Information

Molecular Formula
C16H26O3S
SMILES
CCCCCCCC(CC)C1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C16H26O3S/c1-3-5-6-7-8-9-14(4-2)15-10-12-16(13-11-15)20(17,18)19/h10-14H,3-9H2,1-2H3,(H,17,18,19)
InChIKey
XGDKDAXFAPRSSJ-UHFFFAOYSA-N
Compound name
4-decan-3-ylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

298.16028 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.167556 171.2
[M+Na]+ 321.149498 176.4
[M-H]- 297.153004 172.7
[M+NH4]+ 316.194103 186.3
[M+K]+ 337.123438 172.1
[M+H-H2O]+ 281.157540 164.7
[M+HCOO]- 343.158481 185.1
[M+CH3COO]- 357.174131 200.3
[M+Na-2H]- 319.134946 171.1
[M]+ 298.15973142 176.0
[M]- 298.16082858 176.0
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

patents stripe