CID 138991005

2309458-25-9

Structural Information

Molecular Formula

C₈H₁₂N₄O₂

SMILES

COC(=O)C1CC2=NN=C(N2C1)CN

InChI

InChI=1S/C8H12N4O2/c1-14-8(13)5-2-6-10-11-7(3-9)12(6)4-5/h5H,2-4,9H2,1H3

InChIKey

UFYARNCWVDRLJD-UHFFFAOYSA-N

Compound name

methyl 3-(aminomethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-6-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 196.09602 Da
Monoisotopic Mass: -1.8
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]+	197.103296	141.9
[M+Na]+	219.085238	150.7
[M-H]-	195.088744	142.6
[M+NH4]+	214.129843	161.4
[M+K]+	235.059178	149.4
[M+H-H2O]+	179.093280	134.4
[M+HCOO]-	241.094221	162.8
[M+CH3COO]-	255.109871	184.6
[M+Na-2H]-	217.070686	144.4
[M]+	196.09547142	142.4
[M]-	196.09656858	142.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.