CID 3045929

Brn 1027512

Structural Information

Molecular Formula

C₁₅H₁₅FN₄S

SMILES

C1CN(CCN1)C2=NC3=C(C=CC(=C3)F)NC4=CSC=C42

InChI

InChI=1S/C15H15FN4S/c16-10-1-2-12-13(7-10)19-15(20-5-3-17-4-6-20)11-8-21-9-14(11)18-12/h1-2,7-9,17-18H,3-6H2

InChIKey

KCDNCLYFJGYPTF-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 302.10016 Da
Monoisotopic Mass: 1.8
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]+	303.10744	167.0
[M+Na]+	325.08938	174.9
[M-H]-	301.09288	167.7
[M+NH4]+	320.13398	179.2
[M+K]+	341.06332	170.7
[M+H-H2O]+	285.09742	157.2
[M+HCOO]-	347.09836	173.5
[M+CH3COO]-	361.11401	175.2
[M+Na-2H]-	323.07483	167.7
[M]+	302.09961	159.3
[M]-	302.10071	159.3

Literature stripe

literature stripe

Patent stripe

patents stripe