CID 71407323

82-52-0

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 164.3
[M+Na]+ 315.10252 172.2
[M-H]- 291.10602 167.7
[M+NH4]+ 310.14712 181.1
[M+K]+ 331.07646 168.4
[M+H-H2O]+ 275.11056 158.7
[M+HCOO]- 337.11150 176.9
[M+CH3COO]- 351.12715 201.2
[M+Na-2H]- 313.08797 165.7
[M]+ 292.11275 168.3
[M]- 292.11385 168.3
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.