CID 135746667

Brn 1047218

Structural Information

Molecular Formula

C₂₀H₂₄N₄O₂S

SMILES

CCC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C(=O)OCC

InChI

InChI=1S/C20H24N4O2S/c1-3-14-13-15-18(23-9-11-24(12-10-23)20(25)26-4-2)21-16-7-5-6-8-17(16)22-19(15)27-14/h5-8,13,22H,3-4,9-12H2,1-2H3

InChIKey

DKVRLRBOXKLDNN-UHFFFAOYSA-N

Compound name

ethyl 4-(2-ethyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 384.162 Da
Monoisotopic Mass: 3.5
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]+	385.169276	193.2
[M+Na]+	407.151218	199.5
[M-H]-	383.154724	196.1
[M+NH4]+	402.195823	202.8
[M+K]+	423.125158	197.1
[M+H-H2O]+	367.159260	183.4
[M+HCOO]-	429.160201	199.8
[M+CH3COO]-	443.175851	200.2
[M+Na-2H]-	405.136666	191.1
[M]+	384.16145142	191.0
[M]-	384.16254858	191.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.