CID 213000

2,2-di(p-tolyl)-1,3-propanediol

Structural Information

Molecular Formula
C17H20O2
SMILES
CC1=CC=C(C=C1)C(CO)(CO)C2=CC=C(C=C2)C
InChI
InChI=1S/C17H20O2/c1-13-3-7-15(8-4-13)17(11-18,12-19)16-9-5-14(2)6-10-16/h3-10,18-19H,11-12H2,1-2H3
InChIKey
AOBZBJVTSNDERG-UHFFFAOYSA-N
Compound name
2,2-bis(4-methylphenyl)propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

256.14633 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.15361 160.6
[M+Na]+ 279.13555 167.3
[M-H]- 255.13905 164.7
[M+NH4]+ 274.18015 176.4
[M+K]+ 295.10949 162.6
[M+H-H2O]+ 239.14359 154.1
[M+HCOO]- 301.14453 179.8
[M+CH3COO]- 315.16018 192.7
[M+Na-2H]- 277.12100 165.5
[M]+ 256.14578 160.2
[M]- 256.14688 160.2
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