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]+ 183.020736 131.7
[M+Na]+ 205.002678 141.6
[M-H]- 181.006184 137.1
[M+NH4]+ 200.047283 152.6
[M+K]+ 220.976618 139.0
[M+H-H2O]+ 165.010720 127.2
[M+HCOO]- 227.011661 148.5
[M+CH3COO]- 241.027311 178.7
[M+Na-2H]- 202.988126 140.4
[M]+ 182.01291142 133.2
[M]- 182.01400858 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