CID 169277

Einecs 250-540-8

Structural Information

Molecular Formula
C20H17ClO5
SMILES
C1=CC(=C(C=C1O)O)CC2=CC(=CC(=C2O)CC3=C(C=C(C=C3)O)O)Cl
InChI
InChI=1S/C20H17ClO5/c21-15-7-13(5-11-1-3-16(22)9-18(11)24)20(26)14(8-15)6-12-2-4-17(23)10-19(12)25/h1-4,7-10,22-26H,5-6H2
InChIKey
FXNREMQIVSLLHN-UHFFFAOYSA-N
Compound name
4-[[5-chloro-3-[(2,4-dihydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

301
Patents

372.07645 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.08373 183.4
[M+Na]+ 395.06567 192.9
[M-H]- 371.06917 188.0
[M+NH4]+ 390.11027 193.7
[M+K]+ 411.03961 185.5
[M+H-H2O]+ 355.07371 176.6
[M+HCOO]- 417.07465 195.9
[M+CH3COO]- 431.09030 207.5
[M+Na-2H]- 393.05112 183.3
[M]+ 372.07590 185.4
[M]- 372.07700 185.4
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