CID 3016940

55184-48-0

Structural Information

Molecular Formula
C13H14O3S
SMILES
CC(C)C1=CC=C(C2=CC=CC=C21)S(=O)(=O)O
InChI
InChI=1S/C13H14O3S/c1-9(2)10-7-8-13(17(14,15)16)12-6-4-3-5-11(10)12/h3-9H,1-2H3,(H,14,15,16)
InChIKey
CAXUWDZTZNJQOZ-UHFFFAOYSA-N
Compound name
4-propan-2-ylnaphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

250.06636 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.07364 152.1
[M+Na]+ 273.05558 161.0
[M-H]- 249.05908 155.9
[M+NH4]+ 268.10018 170.5
[M+K]+ 289.02952 157.2
[M+H-H2O]+ 233.06362 146.9
[M+HCOO]- 295.06456 167.0
[M+CH3COO]- 309.08021 190.1
[M+Na-2H]- 271.04103 156.7
[M]+ 250.06581 155.4
[M]- 250.06691 155.4
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