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 171.2
[M+Na]+ 345.07672 179.8
[M-H]- 321.08022 176.0
[M+NH4]+ 340.12132 184.9
[M+K]+ 361.05066 175.1
[M+H-H2O]+ 305.08476 164.4
[M+HCOO]- 367.08570 186.5
[M+CH3COO]- 381.10135 200.9
[M+Na-2H]- 343.06217 173.0
[M]+ 322.08695 176.3
[M]- 322.08805 176.3
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