CID 95273

6-chlorochroman-4-one

Structural Information

Molecular Formula
C9H7ClO2
SMILES
C1COC2=C(C1=O)C=C(C=C2)Cl
InChI
InChI=1S/C9H7ClO2/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-2,5H,3-4H2
InChIKey
LLTDYHFVIVSQPJ-UHFFFAOYSA-N
Compound name
6-chloro-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

277
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

literature stripe

Patent stripe

patents stripe