CID 1983742

2,6-bis(hydroxymethyl)-4-methylphenyl p-toluenesulfonate

Structural Information

Molecular Formula
C16H18O5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2CO)C)CO
InChI
InChI=1S/C16H18O5S/c1-11-3-5-15(6-4-11)22(19,20)21-16-13(9-17)7-12(2)8-14(16)10-18/h3-8,17-18H,9-10H2,1-2H3
InChIKey
VSWDJKLFSONQJD-UHFFFAOYSA-N
Compound name
[2,6-bis(hydroxymethyl)-4-methylphenyl] 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

322.0875 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.09478 173.0
[M+Na]+ 345.07672 185.6
[M+NH4]+ 340.12132 179.2
[M+K]+ 361.05066 178.4
[M-H]- 321.08022 174.7
[M+Na-2H]- 343.06217 178.9
[M]+ 322.08695 175.8
[M]- 322.08805 175.8
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