CID 111460

68938-62-5

Structural Information

Molecular Formula
C16H18O5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC(COC2=CC=CC=C2)O
InChI
InChI=1S/C16H18O5S/c1-13-7-9-16(10-8-13)22(18,19)21-12-14(17)11-20-15-5-3-2-4-6-15/h2-10,14,17H,11-12H2,1H3
InChIKey
ZJLFIBYTDJXIKP-UHFFFAOYSA-N
Compound name
(2-hydroxy-3-phenoxypropyl) 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

322.0875 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.09478 172.3
[M+Na]+ 345.07672 178.5
[M-H]- 321.08022 177.5
[M+NH4]+ 340.12132 185.7
[M+K]+ 361.05066 175.0
[M+H-H2O]+ 305.08476 164.7
[M+HCOO]- 367.08570 188.2
[M+CH3COO]- 381.10135 200.3
[M+Na-2H]- 343.06217 175.3
[M]+ 322.08695 177.3
[M]- 322.08805 177.3
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

patents stripe