CID 111948

68959-11-5

Structural Information

Molecular Formula
C14H22O4S
SMILES
CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)S(=O)(=O)O
InChI
InChI=1S/C14H22O4S/c1-13(2,3)9-14(4,5)10-6-7-11(15)12(8-10)19(16,17)18/h6-8,15H,9H2,1-5H3,(H,16,17,18)
InChIKey
LSAIQLOHXQZJCH-UHFFFAOYSA-N
Compound name
2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

286.12387 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.13115 164.6
[M+Na]+ 309.11309 171.8
[M-H]- 285.11659 165.8
[M+NH4]+ 304.15769 179.9
[M+K]+ 325.08703 168.5
[M+H-H2O]+ 269.12113 159.9
[M+HCOO]- 331.12207 175.8
[M+CH3COO]- 345.13772 194.7
[M+Na-2H]- 307.09854 168.2
[M]+ 286.12332 168.1
[M]- 286.12442 168.1
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