CID 25456

Einecs 268-521-8

Structural Information

Molecular Formula
C18H30O3S
SMILES
CCCCCCCCCCCCC1=CC(=CC=C1)S(=O)(=O)O
InChI
InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-13-17-14-12-15-18(16-17)22(19,20)21/h12,14-16H,2-11,13H2,1H3,(H,19,20,21)
InChIKey
HRPQWSOMACYCRG-UHFFFAOYSA-N
Compound name
3-dodecylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

429
Patents

326.19156 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.19884 180.0
[M+Na]+ 349.18078 184.7
[M-H]- 325.18428 181.0
[M+NH4]+ 344.22538 194.1
[M+K]+ 365.15472 179.4
[M+H-H2O]+ 309.18882 173.0
[M+HCOO]- 371.18976 194.3
[M+CH3COO]- 385.20541 205.4
[M+Na-2H]- 347.16623 180.1
[M]+ 326.19101 186.2
[M]- 326.19211 186.2
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