CID 3682370

6-chloro-4-(chloromethyl)-7-ethyl-2h-chromen-2-one

Structural Information

Molecular Formula
C12H10Cl2O2
SMILES
CCC1=CC2=C(C=C1Cl)C(=CC(=O)O2)CCl
InChI
InChI=1S/C12H10Cl2O2/c1-2-7-3-11-9(5-10(7)14)8(6-13)4-12(15)16-11/h3-5H,2,6H2,1H3
InChIKey
SFTPVODSICVDKG-UHFFFAOYSA-N
Compound name
6-chloro-4-(chloromethyl)-7-ethylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.0058 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.01308 149.4
[M+Na]+ 278.99502 162.1
[M-H]- 254.99852 154.8
[M+NH4]+ 274.03962 168.4
[M+K]+ 294.96896 157.2
[M+H-H2O]+ 239.00306 145.2
[M+HCOO]- 301.00400 162.8
[M+CH3COO]- 315.01965 194.1
[M+Na-2H]- 276.98047 156.0
[M]+ 256.00525 156.7
[M]- 256.00635 156.7
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

No patent data available for this compound.