CID 135746668

Brn 1089703

Structural Information

Molecular Formula

C₁₇H₁₉FN₄S

SMILES

CCC1=CC2=C(S1)NC3=C(C=C(C=C3)F)N=C2N4CCNCC4

InChI

InChI=1S/C17H19FN4S/c1-2-12-10-13-16(22-7-5-19-6-8-22)20-15-9-11(18)3-4-14(15)21-17(13)23-12/h3-4,9-10,19,21H,2,5-8H2,1H3

InChIKey

OYHCGPHRDGJFPC-UHFFFAOYSA-N

Compound name

2-ethyl-7-fluoro-4-piperazin-1-yl-10H-thieno[2,3-b][1,5]benzodiazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 330.13144 Da
Monoisotopic Mass: 2.9
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]+	331.138716	176.1
[M+Na]+	353.120658	183.9
[M-H]-	329.124164	176.8
[M+NH4]+	348.165263	187.5
[M+K]+	369.094598	179.4
[M+H-H2O]+	313.128700	166.2
[M+HCOO]-	375.129641	181.9
[M+CH3COO]-	389.145291	183.7
[M+Na-2H]-	351.106106	175.2
[M]+	330.13089142	169.4
[M]-	330.13198858	169.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.