CID 94341

3,4-hexanediol, 3,4-bis(4-hydroxyphenyl)-

Structural Information

Molecular Formula
C18H22O4
SMILES
CCC(C1=CC=C(C=C1)O)(C(CC)(C2=CC=C(C=C2)O)O)O
InChI
InChI=1S/C18H22O4/c1-3-17(21,13-5-9-15(19)10-6-13)18(22,4-2)14-7-11-16(20)12-8-14/h5-12,19-22H,3-4H2,1-2H3
InChIKey
MOGCNGHSEICQCE-UHFFFAOYSA-N
Compound name
3,4-bis(4-hydroxyphenyl)hexane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

39
Patents

302.1518 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.15908 171.7
[M+Na]+ 325.14102 177.0
[M-H]- 301.14452 173.0
[M+NH4]+ 320.18562 183.9
[M+K]+ 341.11496 172.4
[M+H-H2O]+ 285.14906 165.5
[M+HCOO]- 347.15000 186.2
[M+CH3COO]- 361.16565 195.8
[M+Na-2H]- 323.12647 176.3
[M]+ 302.15125 170.3
[M]- 302.15235 170.3
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