CID 2760969

849021-07-4

Structural Information

Molecular Formula

C₁₃H₁₂ClNO

SMILES

C1CC2=CC=CC3=C2N(C1)C(=O)C(=C3)CCl

InChI

InChI=1S/C13H12ClNO/c14-8-11-7-10-4-1-3-9-5-2-6-15(12(9)10)13(11)16/h1,3-4,7H,2,5-6,8H2

InChIKey

XCPNBFVIMZKMHY-UHFFFAOYSA-N

Compound name

3-(chloromethyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 233.06075 Da
Monoisotopic Mass: 2.3
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]+	234.068026	148.0
[M+Na]+	256.049968	158.2
[M-H]-	232.053474	151.2
[M+NH4]+	251.094573	168.1
[M+K]+	272.023908	152.4
[M+H-H2O]+	216.058010	141.4
[M+HCOO]-	278.058951	162.5
[M+CH3COO]-	292.074601	160.7
[M+Na-2H]-	254.035416	156.0
[M]+	233.06020142	150.2
[M]-	233.06129858	150.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe