CID 172719

Sodium 2-tridecylbenzenesulfonate

Structural Information

Molecular Formula
C19H32O3S
SMILES
CCCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O
InChI
InChI=1S/C19H32O3S/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-16-13-14-17-19(18)23(20,21)22/h13-14,16-17H,2-12,15H2,1H3,(H,20,21,22)
InChIKey
PVXSFEGIHWMAOD-UHFFFAOYSA-N
Compound name
2-tridecylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5300
Patents

340.2072 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.21448 184.3
[M+Na]+ 363.19642 188.6
[M-H]- 339.19992 185.1
[M+NH4]+ 358.24102 197.8
[M+K]+ 379.17036 183.0
[M+H-H2O]+ 323.20446 177.1
[M+HCOO]- 385.20540 198.3
[M+CH3COO]- 399.22105 208.4
[M+Na-2H]- 361.18187 183.9
[M]+ 340.20665 190.8
[M]- 340.20775 190.8
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