CID 301187

3,4-diphenylhexane-3,4-diol

Structural Information

Molecular Formula
C18H22O2
SMILES
CCC(C1=CC=CC=C1)(C(CC)(C2=CC=CC=C2)O)O
InChI
InChI=1S/C18H22O2/c1-3-17(19,15-11-7-5-8-12-15)18(20,4-2)16-13-9-6-10-14-16/h5-14,19-20H,3-4H2,1-2H3
InChIKey
WHCRBGPYJAJNCO-UHFFFAOYSA-N
Compound name
3,4-diphenylhexane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

270.162 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.169276 165.3
[M+Na]+ 293.151218 170.1
[M-H]- 269.154724 168.7
[M+NH4]+ 288.195823 179.9
[M+K]+ 309.125158 165.5
[M+H-H2O]+ 253.159260 158.7
[M+HCOO]- 315.160201 182.5
[M+CH3COO]- 329.175851 193.9
[M+Na-2H]- 291.136666 171.9
[M]+ 270.16145142 163.9
[M]- 270.16254858 163.9
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