CID 3019900

84455-46-9

Structural Information

Molecular Formula
C19H26O3S
SMILES
CC(C)C1=C(C(=C(C2=CC=CC=C21)S(=O)(=O)O)C(C)C)C(C)C
InChI
InChI=1S/C19H26O3S/c1-11(2)16-14-9-7-8-10-15(14)19(23(20,21)22)18(13(5)6)17(16)12(3)4/h7-13H,1-6H3,(H,20,21,22)
InChIKey
RSZXXBTXZJGELH-UHFFFAOYSA-N
Compound name
2,3,4-tri(propan-2-yl)naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

3795
Patents

334.16028 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.16756 175.7
[M+Na]+ 357.14950 182.8
[M-H]- 333.15300 178.9
[M+NH4]+ 352.19410 190.9
[M+K]+ 373.12344 179.0
[M+H-H2O]+ 317.15754 170.0
[M+HCOO]- 379.15848 186.2
[M+CH3COO]- 393.17413 212.3
[M+Na-2H]- 355.13495 174.2
[M]+ 334.15973 180.6
[M]- 334.16083 180.6
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