CID 135574043

Brn 1027487

Structural Information

Molecular Formula

C₁₅H₁₅FN₄S

SMILES

C1CN(CCN1)C2=NC3=C(C=CC(=C3)F)NC4=C2SC=C4

InChI

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

InChIKey

OWSURGNDMLAKCU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 302.10016 Da
Monoisotopic Mass: 2.1
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