CID 3041413

Brn 1221560

Structural Information

Molecular Formula

C₁₇H₁₆N₄

SMILES

CC1CNC2=CC=CC=C2N3C1=NN=C3C4=CC=CC=C4

InChI

InChI=1S/C17H16N4/c1-12-11-18-14-9-5-6-10-15(14)21-16(12)19-20-17(21)13-7-3-2-4-8-13/h2-10,12,18H,11H2,1H3

InChIKey

WAWZZDHGRORXMH-UHFFFAOYSA-N

Compound name

4-methyl-1-phenyl-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 276.13748 Da
Monoisotopic Mass: 3.1
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]+	277.144756	166.5
[M+Na]+	299.126698	175.6
[M-H]-	275.130204	170.3
[M+NH4]+	294.171303	179.7
[M+K]+	315.100638	171.7
[M+H-H2O]+	259.134740	156.1
[M+HCOO]-	321.135681	181.8
[M+CH3COO]-	335.151331	176.5
[M+Na-2H]-	297.112146	171.6
[M]+	276.13693142	162.2
[M]-	276.13802858	162.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe