CID 162217

2,3-di(propan-2-yl)naphthalene-1-sulfonic acid

Structural Information

Molecular Formula
C16H20O3S
SMILES
CC(C)C1=CC2=CC=CC=C2C(=C1C(C)C)S(=O)(=O)O
InChI
InChI=1S/C16H20O3S/c1-10(2)14-9-12-7-5-6-8-13(12)16(20(17,18)19)15(14)11(3)4/h5-11H,1-4H3,(H,17,18,19)
InChIKey
LWEAHXKXKDCSIE-UHFFFAOYSA-N
Compound name
2,3-di(propan-2-yl)naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

2531
Patents

292.1133 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.12058 166.1
[M+Na]+ 315.10252 178.2
[M+NH4]+ 310.14712 173.7
[M+K]+ 331.07646 171.1
[M-H]- 291.10602 167.2
[M+Na-2H]- 313.08797 170.5
[M]+ 292.11275 168.7
[M]- 292.11385 168.7
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