CID 16652

Benzenesulfonic acid, 4-sec-dodecyl-, sodium salt

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

2
References

70
Patents

326.19156 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.19884 180.0
[M+Na]+ 349.18078 184.4
[M-H]- 325.18428 181.1
[M+NH4]+ 344.22538 194.0
[M+K]+ 365.15472 179.6
[M+H-H2O]+ 309.18882 173.1
[M+HCOO]- 371.18976 193.2
[M+CH3COO]- 385.20541 206.2
[M+Na-2H]- 347.16623 179.0
[M]+ 326.19101 185.6
[M]- 326.19211 185.6
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