CID 3045918

Brn 1044076

Structural Information

Molecular Formula

C₁₈H₂₀N₄O₂S

SMILES

CCOC(=O)N1CCN(CC1)C2=NC3=CC=CC=C3NC4=CSC=C42

InChI

InChI=1S/C18H20N4O2S/c1-2-24-18(23)22-9-7-21(8-10-22)17-13-11-25-12-16(13)19-14-5-3-4-6-15(14)20-17/h3-6,11-12,19H,2,7-10H2,1H3

InChIKey

PMYLEJBGCILPKK-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 356.1307 Da
Monoisotopic Mass: 2.4
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]+	357.137976	184.3
[M+Na]+	379.119918	190.7
[M-H]-	355.123424	187.3
[M+NH4]+	374.164523	194.8
[M+K]+	395.093858	188.6
[M+H-H2O]+	339.127960	174.7
[M+HCOO]-	401.128901	191.7
[M+CH3COO]-	415.144551	191.9
[M+Na-2H]-	377.105366	183.8
[M]+	356.13015142	181.1
[M]-	356.13124858	181.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe