CID 3059901

77414-14-3

Structural Information

Molecular Formula

C₁₄H₁₅ClN₂O₂

SMILES

CCC1(C(=O)NC2=C(C=C(C=C2)Cl)NC1=O)CC=C

InChI

InChI=1S/C14H15ClN2O2/c1-3-7-14(4-2)12(18)16-10-6-5-9(15)8-11(10)17-13(14)19/h3,5-6,8H,1,4,7H2,2H3,(H,16,18)(H,17,19)

InChIKey

QCSTWIYAMXHXDO-UHFFFAOYSA-N

Compound name

7-chloro-3-ethyl-3-prop-2-enyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 278.0822 Da
Monoisotopic Mass: 2.7
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]+	279.089476	158.5
[M+Na]+	301.071418	167.7
[M-H]-	277.074924	159.0
[M+NH4]+	296.116023	174.1
[M+K]+	317.045358	164.8
[M+H-H2O]+	261.079460	151.9
[M+HCOO]-	323.080401	169.2
[M+CH3COO]-	337.096051	195.4
[M+Na-2H]-	299.056866	162.2
[M]+	278.08165142	154.9
[M]-	278.08274858	154.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.