CID 4367050

3,3,7,8-tetramethyl-11-thien-2-yl-2,3,4,5,10,11-hexahydro-1h-dibenzo[b,e][1,4]diazepin-1-one

Structural Information

Molecular Formula

C₂₁H₂₄N₂OS

SMILES

CC1=CC2=C(C=C1C)NC3=C(C(N2)C4=CC=CS4)C(=O)CC(C3)(C)C

InChI

InChI=1S/C21H24N2OS/c1-12-8-14-15(9-13(12)2)23-20(18-6-5-7-25-18)19-16(22-14)10-21(3,4)11-17(19)24/h5-9,20,22-23H,10-11H2,1-4H3

InChIKey

GNKYXIFUGIFCKE-UHFFFAOYSA-N

Compound name

2,3,9,9-tetramethyl-6-thiophen-2-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 352.16095 Da
Monoisotopic Mass: 4.7
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]+	353.168226	187.3
[M+Na]+	375.150168	195.2
[M-H]-	351.153674	191.9
[M+NH4]+	370.194773	202.4
[M+K]+	391.124108	190.9
[M+H-H2O]+	335.158210	180.5
[M+HCOO]-	397.159151	195.1
[M+CH3COO]-	411.174801	195.8
[M+Na-2H]-	373.135616	185.1
[M]+	352.16040142	183.3
[M]-	352.16149858	183.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.