CID 16205730

5-(chloroacetyl)-4-methyl-2,3,4,5-tetrahydro-1h-1,5-benzodiazepine-2-carbonitrile

Structural Information

Molecular Formula

C₁₃H₁₄ClN₃O

SMILES

CC1CC(NC2=CC=CC=C2N1C(=O)CCl)C#N

InChI

InChI=1S/C13H14ClN3O/c1-9-6-10(8-15)16-11-4-2-3-5-12(11)17(9)13(18)7-14/h2-5,9-10,16H,6-7H2,1H3

InChIKey

AUJBIDQBDLGWFG-UHFFFAOYSA-N

Compound name

5-(2-chloroacetyl)-4-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-2-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 263.08255 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]+	264.089826	154.4
[M+Na]+	286.071768	164.0
[M-H]-	262.075274	155.1
[M+NH4]+	281.116373	167.5
[M+K]+	302.045708	161.5
[M+H-H2O]+	246.079810	141.0
[M+HCOO]-	308.080751	163.0
[M+CH3COO]-	322.096401	163.4
[M+Na-2H]-	284.057216	157.3
[M]+	263.08200142	146.4
[M]-	263.08309858	146.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.