CID 361905

Nsc625317

Structural Information

Molecular Formula

C₁₆H₁₈N₂

SMILES

CC1=CC2=C(C=C1)NCC3=C(C=CC(=C3)C)NC2

InChI

InChI=1S/C16H18N2/c1-11-3-5-15-13(7-11)9-17-16-6-4-12(2)8-14(16)10-18-15/h3-8,17-18H,9-10H2,1-2H3

InChIKey

FIYXWLXBQFGGSN-UHFFFAOYSA-N

Compound name

2,8-dimethyl-5,6,11,12-tetrahydrobenzo[c][1,5]benzodiazocine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 238.147 Da
Monoisotopic Mass: 3.7
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]+	239.154276	158.5
[M+Na]+	261.136218	163.8
[M-H]-	237.139724	158.7
[M+NH4]+	256.180823	165.8
[M+K]+	277.110158	161.6
[M+H-H2O]+	221.144260	154.0
[M+HCOO]-	283.145201	164.9
[M+CH3COO]-	297.160851	162.4
[M+Na-2H]-	259.121666	159.2
[M]+	238.14645142	156.4
[M]-	238.14754858	156.4

Literature stripe

literature stripe

Patent stripe

patents stripe