CID 2434815

147963-30-2

Structural Information

Molecular Formula

C₁₃H₁₂ClNO₄

SMILES

CCOC(=O)NC1=CC2=C(C=C1)C(=CC(=O)O2)CCl

InChI

InChI=1S/C13H12ClNO4/c1-2-18-13(17)15-9-3-4-10-8(7-14)5-12(16)19-11(10)6-9/h3-6H,2,7H2,1H3,(H,15,17)

InChIKey

IVDPVMAMQUEQNP-UHFFFAOYSA-N

Compound name

ethyl N-[4-(chloromethyl)-2-oxochromen-7-yl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 281.04547 Da
Monoisotopic Mass: 2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	282.05275	158.2
[M+Na]+	304.03469	168.3
[M-H]-	280.03819	164.0
[M+NH4]+	299.07929	175.0
[M+K]+	320.00863	165.4
[M+H-H2O]+	264.04273	152.4
[M+HCOO]-	326.04367	177.1
[M+CH3COO]-	340.05932	199.4
[M+Na-2H]-	302.02014	165.0
[M]+	281.04492	165.2
[M]-	281.04602	165.2

Literature stripe

literature stripe

Patent stripe

patents stripe