CID 5374887

6-chloro-7-hydroxy-4-methylcoumarin

Structural Information

Molecular Formula
C10H7ClO3
SMILES
CC1=CC(=O)OC2=CC(=C(C=C12)Cl)O
InChI
InChI=1S/C10H7ClO3/c1-5-2-10(13)14-9-4-8(12)7(11)3-6(5)9/h2-4,12H,1H3
InChIKey
JTXAGHXRIBLWES-UHFFFAOYSA-N
Compound name
6-chloro-7-hydroxy-4-methylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

28
Patents

210.00838 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.01566 136.7
[M+Na]+ 232.99760 149.5
[M-H]- 209.00110 142.0
[M+NH4]+ 228.04220 156.5
[M+K]+ 248.97154 146.1
[M+H-H2O]+ 193.00564 132.5
[M+HCOO]- 255.00658 154.7
[M+CH3COO]- 269.02223 183.1
[M+Na-2H]- 230.98305 144.9
[M]+ 210.00783 141.9
[M]- 210.00893 141.9
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