CID 8812

4-decylbenzenesulfonic acid

Structural Information

Molecular Formula
C16H26O3S
SMILES
CCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C16H26O3S/c1-2-3-4-5-6-7-8-9-10-15-11-13-16(14-12-15)20(17,18)19/h11-14H,2-10H2,1H3,(H,17,18,19)
InChIKey
UASQKKHYUPBQJR-UHFFFAOYSA-N
Compound name
4-decylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

3004
Patents

298.16028 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.167556 171.3
[M+Na]+ 321.149498 176.8
[M-H]- 297.153004 172.7
[M+NH4]+ 316.194103 186.5
[M+K]+ 337.123438 172.0
[M+H-H2O]+ 281.157540 164.7
[M+HCOO]- 343.158481 186.2
[M+CH3COO]- 357.174131 199.5
[M+Na-2H]- 319.134946 172.3
[M]+ 298.15973142 176.7
[M]- 298.16082858 176.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe