CID 72212994

2230913-49-0

Structural Information

Molecular Formula

C₆H₁₀N₄

SMILES

C1CNCCN2C1=NN=C2

InChI

InChI=1S/C6H10N4/c1-2-7-3-4-10-5-8-9-6(1)10/h5,7H,1-4H2

InChIKey

YSZKHHSJJRXSNW-UHFFFAOYSA-N

Compound name

6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 138.09055 Da
Monoisotopic Mass: -1.0
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]+	139.09783	125.4
[M+Na]+	161.07977	132.1
[M-H]-	137.08327	124.3
[M+NH4]+	156.12437	142.4
[M+K]+	177.05371	132.7
[M+H-H2O]+	121.08781	115.6
[M+HCOO]-	183.08875	141.5
[M+CH3COO]-	197.10440	136.8
[M+Na-2H]-	159.06522	132.6
[M]+	138.09000	118.4
[M]-	138.09110	118.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe