CID 129991

3,5-bis(acetoxyacetylamino)-4-chlorobenzonitrile

Structural Information

Molecular Formula

C₁₅H₁₄ClN₃O₆

SMILES

CC(=O)OCC(=O)NC1=CC(=CC(=C1Cl)NC(=O)COC(=O)C)C#N

InChI

InChI=1S/C15H14ClN3O6/c1-8(20)24-6-13(22)18-11-3-10(5-17)4-12(15(11)16)19-14(23)7-25-9(2)21/h3-4H,6-7H2,1-2H3,(H,18,22)(H,19,23)

InChIKey

VNVBCWREJHKWSG-UHFFFAOYSA-N

Compound name

[2-[3-[(2-acetyloxyacetyl)amino]-2-chloro-5-cyanoanilino]-2-oxoethyl] acetate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 24
References: 46
Patents: 367.0571 Da
Monoisotopic Mass: 0.5
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]+	368.064376	182.0
[M+Na]+	390.046318	190.0
[M-H]-	366.049824	185.2
[M+NH4]+	385.090923	193.2
[M+K]+	406.020258	188.0
[M+H-H2O]+	350.054360	169.4
[M+HCOO]-	412.055301	197.1
[M+CH3COO]-	426.070951	226.7
[M+Na-2H]-	388.031766	180.5
[M]+	367.05655142	182.8
[M]-	367.05764858	182.8

Literature stripe

literature stripe

Patent stripe

patents stripe