CID 3068586

83621-98-1

Structural Information

Molecular Formula

C₁₇H₂₀N₄O₂

SMILES

CCNCC(=O)N1C2=CC=CC=C2NC(=O)C3=C1C(=CN3C)C

InChI

InChI=1S/C17H20N4O2/c1-4-18-9-14(22)21-13-8-6-5-7-12(13)19-17(23)16-15(21)11(2)10-20(16)3/h5-8,10,18H,4,9H2,1-3H3,(H,19,23)

InChIKey

CSTYUMCTSVYPCP-UHFFFAOYSA-N

Compound name

10-[2-(ethylamino)acetyl]-1,3-dimethyl-5H-pyrrolo[2,3-c][1,5]benzodiazepin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 312.15863 Da
Monoisotopic Mass: 1.2
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]+	313.165906	175.1
[M+Na]+	335.147848	183.4
[M-H]-	311.151354	177.6
[M+NH4]+	330.192453	188.7
[M+K]+	351.121788	182.0
[M+H-H2O]+	295.155890	166.6
[M+HCOO]-	357.156831	191.1
[M+CH3COO]-	371.172481	184.8
[M+Na-2H]-	333.133296	176.8
[M]+	312.15808142	173.6
[M]-	312.15917858	173.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe