CID 3058008

74389-70-1

Structural Information

Molecular Formula

C₁₁H₁₂N₄

SMILES

CC1CC2=NN=CN2C3=CC=CC=C3N1

InChI

InChI=1S/C11H12N4/c1-8-6-11-14-12-7-15(11)10-5-3-2-4-9(10)13-8/h2-5,7-8,13H,6H2,1H3

InChIKey

WRZNJEWUYBXZSZ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 200.1062 Da
Monoisotopic Mass: 1.6
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]+	201.113476	143.2
[M+Na]+	223.095418	152.5
[M-H]-	199.098924	144.0
[M+NH4]+	218.140023	159.6
[M+K]+	239.069358	150.6
[M+H-H2O]+	183.103460	133.9
[M+HCOO]-	245.104401	159.2
[M+CH3COO]-	259.120051	154.5
[M+Na-2H]-	221.080866	150.1
[M]+	200.10565142	139.0
[M]-	200.10674858	139.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.