CID 89682

Ethanol, 2-(p-tolylsulfonyl)-

Structural Information

Molecular Formula
C9H12O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)CCO
InChI
InChI=1S/C9H12O3S/c1-8-2-4-9(5-3-8)13(11,12)7-6-10/h2-5,10H,6-7H2,1H3
InChIKey
QJFIXBNLKARINT-UHFFFAOYSA-N
Compound name
2-(4-methylphenyl)sulfonylethanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

322
Patents

200.05072 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.057996 140.1
[M+Na]+ 223.039938 148.8
[M-H]- 199.043444 143.0
[M+NH4]+ 218.084543 159.4
[M+K]+ 239.013878 145.6
[M+H-H2O]+ 183.047980 135.0
[M+HCOO]- 245.048921 157.4
[M+CH3COO]- 259.064571 178.4
[M+Na-2H]- 221.025386 144.6
[M]+ 200.05017142 143.1
[M]- 200.05126858 143.1
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