CID 138991444

2309465-62-9

Structural Information

Molecular Formula

C₁₂H₂₀N₄O₂

SMILES

CC(C)(C)OC(=O)N1CC(CN2C(=CC=N2)C1)N

InChI

InChI=1S/C12H20N4O2/c1-12(2,3)18-11(17)15-6-9(13)7-16-10(8-15)4-5-14-16/h4-5,9H,6-8,13H2,1-3H3

InChIKey

XJIHOWQDWQYNKC-UHFFFAOYSA-N

Compound name

tert-butyl 7-amino-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 252.15863 Da
Monoisotopic Mass: -0.2
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]+	253.165906	157.5
[M+Na]+	275.147848	163.2
[M-H]-	251.151354	159.1
[M+NH4]+	270.192453	172.3
[M+K]+	291.121788	165.3
[M+H-H2O]+	235.155890	148.7
[M+HCOO]-	297.156831	173.0
[M+CH3COO]-	311.172481	196.6
[M+Na-2H]-	273.133296	160.3
[M]+	252.15808142	153.6
[M]-	252.15917858	153.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.