CID 442361

7,4'-dihydroxy-8-methylflavan

Structural Information

Molecular Formula
C16H16O3
SMILES
CC1=C(C=CC2=C1O[C@@H](CC2)C3=CC=C(C=C3)O)O
InChI
InChI=1S/C16H16O3/c1-10-14(18)8-4-12-5-9-15(19-16(10)12)11-2-6-13(17)7-3-11/h2-4,6-8,15,17-18H,5,9H2,1H3/t15-/m0/s1
InChIKey
GDHZZZRERDPSTA-HNNXBMFYSA-N
Compound name
(2S)-2-(4-hydroxyphenyl)-8-methyl-3,4-dihydro-2H-chromen-7-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

256.10995 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.11723 156.9
[M+Na]+ 279.09917 164.9
[M-H]- 255.10267 162.9
[M+NH4]+ 274.14377 172.5
[M+K]+ 295.07311 161.4
[M+H-H2O]+ 239.10721 149.9
[M+HCOO]- 301.10815 174.2
[M+CH3COO]- 315.12380 168.7
[M+Na-2H]- 277.08462 162.2
[M]+ 256.10940 155.5
[M]- 256.11050 155.5
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