CID 11788804

3-(chloromethyl)-2h-chromen-2-one

Structural Information

Molecular Formula
C10H7ClO2
SMILES
C1=CC=C2C(=C1)C=C(C(=O)O2)CCl
InChI
InChI=1S/C10H7ClO2/c11-6-8-5-7-3-1-2-4-9(7)13-10(8)12/h1-5H,6H2
InChIKey
NVPFWJFBCWOYSV-UHFFFAOYSA-N
Compound name
3-(chloromethyl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

194.01346 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.020736 133.8
[M+Na]+ 217.002678 145.3
[M-H]- 193.006184 139.7
[M+NH4]+ 212.047283 154.4
[M+K]+ 232.976618 142.1
[M+H-H2O]+ 177.010720 129.0
[M+HCOO]- 239.011661 153.1
[M+CH3COO]- 253.027311 181.1
[M+Na-2H]- 214.988126 143.8
[M]+ 194.01291142 138.5
[M]- 194.01400858 138.5
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