CID 22833354

Ns00066530

Structural Information

Molecular Formula
C18H30O3S
SMILES
CCCC(CC)CCCCCCC1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C18H30O3S/c1-3-9-16(4-2)10-7-5-6-8-11-17-12-14-18(15-13-17)22(19,20)21/h12-16H,3-11H2,1-2H3,(H,19,20,21)
InChIKey
SXWJDOBQKMUGSE-UHFFFAOYSA-N
Compound name
4-(7-ethyldecyl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.19156 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.198836 180.0
[M+Na]+ 349.180778 184.4
[M-H]- 325.184284 181.1
[M+NH4]+ 344.225383 194.0
[M+K]+ 365.154718 179.6
[M+H-H2O]+ 309.188820 173.1
[M+HCOO]- 371.189761 193.2
[M+CH3COO]- 385.205411 206.2
[M+Na-2H]- 347.166226 179.0
[M]+ 326.19101142 185.6
[M]- 326.19210858 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

No patent data available for this compound.