CID 14151435

4-(1,3,5,7-tetramethyloctyl)benzenesulfonic acid

Structural Information

Molecular Formula
C18H30O3S
SMILES
CC(C)CC(C)CC(C)CC(C)C1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C18H30O3S/c1-13(2)10-14(3)11-15(4)12-16(5)17-6-8-18(9-7-17)22(19,20)21/h6-9,13-16H,10-12H2,1-5H3,(H,19,20,21)
InChIKey
SRIYDGQCJPZPPK-UHFFFAOYSA-N
Compound name
4-(4,6,8-trimethylnonan-2-yl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

62
Patents

326.19156 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.198836 178.1
[M+Na]+ 349.180778 181.5
[M-H]- 325.184284 179.4
[M+NH4]+ 344.225383 191.8
[M+K]+ 365.154718 178.5
[M+H-H2O]+ 309.188820 171.8
[M+HCOO]- 371.189761 188.2
[M+CH3COO]- 385.205411 208.8
[M+Na-2H]- 347.166226 174.1
[M]+ 326.19101142 181.9
[M]- 326.19210858 181.9
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