CID 500473

2h-1-benzopyran, 6-chloro-3,4-dihydro-3-phenyl-

Structural Information

Molecular Formula
C15H13ClO
SMILES
C1C(COC2=C1C=C(C=C2)Cl)C3=CC=CC=C3
InChI
InChI=1S/C15H13ClO/c16-14-6-7-15-12(9-14)8-13(10-17-15)11-4-2-1-3-5-11/h1-7,9,13H,8,10H2
InChIKey
BBODCUVKQGAZAT-UHFFFAOYSA-N
Compound name
6-chloro-3-phenyl-3,4-dihydro-2H-chromene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

244.06549 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.07277 152.1
[M+Na]+ 267.05471 160.6
[M-H]- 243.05821 159.9
[M+NH4]+ 262.09931 170.0
[M+K]+ 283.02865 156.0
[M+H-H2O]+ 227.06275 145.4
[M+HCOO]- 289.06369 167.8
[M+CH3COO]- 303.07934 164.9
[M+Na-2H]- 265.04016 159.5
[M]+ 244.06494 152.4
[M]- 244.06604 152.4
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