CID 59006429

1083274-19-4

Structural Information

Molecular Formula

C₇H₁₂N₄

SMILES

CC1=NN=C2N1CCNCC2

InChI

InChI=1S/C7H12N4/c1-6-9-10-7-2-3-8-4-5-11(6)7/h8H,2-5H2,1H3

InChIKey

ZEFRABOWIHXNKA-UHFFFAOYSA-N

Compound name

3-methyl-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: 4
Patents: 152.1062 Da
Monoisotopic Mass: -0.6
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]+	153.11348	130.2
[M+Na]+	175.09542	137.3
[M-H]-	151.09892	129.3
[M+NH4]+	170.14002	146.9
[M+K]+	191.06936	137.7
[M+H-H2O]+	135.10346	120.4
[M+HCOO]-	197.10440	145.9
[M+CH3COO]-	211.12005	141.4
[M+Na-2H]-	173.08087	136.1
[M]+	152.10565	123.8
[M]-	152.10675	123.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe