CID 3015401

Schembl29619

Structural Information

Molecular Formula
C9H12O3S
SMILES
CC(C)(C1=CC=CC=C1)S(=O)(=O)O
InChI
InChI=1S/C9H12O3S/c1-9(2,13(10,11)12)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,11,12)
InChIKey
CSLHWJVQCNHPHL-UHFFFAOYSA-N
Compound name
2-phenylpropane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2263
Patents

200.05072 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.057996 141.1
[M+Na]+ 223.039938 149.3
[M-H]- 199.043444 143.8
[M+NH4]+ 218.084543 160.1
[M+K]+ 239.013878 146.6
[M+H-H2O]+ 183.047980 136.3
[M+HCOO]- 245.048921 156.8
[M+CH3COO]- 259.064571 177.7
[M+Na-2H]- 221.025386 147.1
[M]+ 200.05017142 143.2
[M]- 200.05126858 143.2
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