CID 7551

Barban

Structural Information

Molecular Formula

C₁₁H₉Cl₂NO₂

SMILES

C1=CC(=CC(=C1)Cl)NC(=O)OCC#CCCl

InChI

InChI=1S/C11H9Cl2NO2/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,(H,14,15)

InChIKey

MCOQHIWZJUDQIC-UHFFFAOYSA-N

Compound name

4-chlorobut-2-ynyl N-(3-chlorophenyl)carbamate

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 31
References: 16337
Patents: 257.00104 Da
Monoisotopic Mass: 3.2
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]+	258.008316	154.1
[M+Na]+	279.990258	165.2
[M-H]-	255.993764	155.7
[M+NH4]+	275.034863	170.4
[M+K]+	295.964198	158.2
[M+H-H2O]+	239.998300	143.9
[M+HCOO]-	301.999241	164.5
[M+CH3COO]-	316.014891	198.4
[M+Na-2H]-	277.975706	157.5
[M]+	257.00049142	152.4
[M]-	257.00158858	152.4

Literature stripe

literature stripe

Patent stripe

patents stripe