CID 220447

Propyl benzenesulfonate

Structural Information

Molecular Formula
C9H12O3S
SMILES
CCCOS(=O)(=O)C1=CC=CC=C1
InChI
InChI=1S/C9H12O3S/c1-2-8-12-13(10,11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKey
OCNPXKLQSGAGKT-UHFFFAOYSA-N
Compound name
propyl benzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

602
Patents

200.05072 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.05800 140.5
[M+Na]+ 223.03994 148.8
[M-H]- 199.04344 144.5
[M+NH4]+ 218.08454 160.2
[M+K]+ 239.01388 146.6
[M+H-H2O]+ 183.04798 134.9
[M+HCOO]- 245.04892 159.3
[M+CH3COO]- 259.06457 179.9
[M+Na-2H]- 221.02539 146.0
[M]+ 200.05017 145.0
[M]- 200.05127 145.0
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