CID 5398846

4-(chloromethyl)-7-hydroxy-2h-chromen-2-one

Structural Information

Molecular Formula
C10H7ClO3
SMILES
C1=CC2=C(C=C1O)OC(=O)C=C2CCl
InChI
InChI=1S/C10H7ClO3/c11-5-6-3-10(13)14-9-4-7(12)1-2-8(6)9/h1-4,12H,5H2
InChIKey
TXSLBPGPBNGHRW-UHFFFAOYSA-N
Compound name
4-(chloromethyl)-7-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

287
Patents

210.00838 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.01566 136.9
[M+Na]+ 232.99760 148.9
[M-H]- 209.00110 141.9
[M+NH4]+ 228.04220 156.5
[M+K]+ 248.97154 145.4
[M+H-H2O]+ 193.00564 132.5
[M+HCOO]- 255.00658 155.0
[M+CH3COO]- 269.02223 181.9
[M+Na-2H]- 230.98305 145.9
[M]+ 210.00783 141.8
[M]- 210.00893 141.8
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