CID 15593880

Schembl14801970

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

267
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

No literature data available for this compound.

Patent stripe

patents stripe