CID 126331

4',6-dichloroflavan

Structural Information

Molecular Formula
C15H12Cl2O
SMILES
C1CC2=C(C=CC(=C2)Cl)OC1C3=CC=C(C=C3)Cl
InChI
InChI=1S/C15H12Cl2O/c16-12-4-1-10(2-5-12)14-7-3-11-9-13(17)6-8-15(11)18-14/h1-2,4-6,8-9,14H,3,7H2
InChIKey
WDNAQQJUMPVRGM-UHFFFAOYSA-N
Compound name
6-chloro-2-(4-chlorophenyl)-3,4-dihydro-2H-chromene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

28
References

58
Patents

278.02652 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.03380 159.0
[M+Na]+ 301.01574 168.7
[M-H]- 277.01924 166.2
[M+NH4]+ 296.06034 176.2
[M+K]+ 316.98968 163.0
[M+H-H2O]+ 261.02378 152.9
[M+HCOO]- 323.02472 169.5
[M+CH3COO]- 337.04037 171.2
[M+Na-2H]- 299.00119 164.8
[M]+ 278.02597 161.1
[M]- 278.02707 161.1
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