CID 59606740

5-chloro-3,4-dihydro-2h-1-benzopyran-3-one

Structural Information

Molecular Formula
C9H7ClO2
SMILES
C1C(=O)COC2=C1C(=CC=C2)Cl
InChI
InChI=1S/C9H7ClO2/c10-8-2-1-3-9-7(8)4-6(11)5-12-9/h1-3H,4-5H2
InChIKey
YOCVKDPBFDTESD-UHFFFAOYSA-N
Compound name
5-chloro-4H-chromen-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

182.01346 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.02074 131.7
[M+Na]+ 205.00268 141.6
[M-H]- 181.00618 137.1
[M+NH4]+ 200.04728 152.6
[M+K]+ 220.97662 139.0
[M+H-H2O]+ 165.01072 127.2
[M+HCOO]- 227.01166 148.5
[M+CH3COO]- 241.02731 178.7
[M+Na-2H]- 202.98813 140.4
[M]+ 182.01291 133.2
[M]- 182.01401 133.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe