CID 137698619

2059936-29-5

Structural Information

Molecular Formula

C₁₂H₁₈N₄O₄

SMILES

CC1=NN=C2N1CC(N(C2)C(=O)OC(C)(C)C)C(=O)O

InChI

InChI=1S/C12H18N4O4/c1-7-13-14-9-6-16(11(19)20-12(2,3)4)8(10(17)18)5-15(7)9/h8H,5-6H2,1-4H3,(H,17,18)

InChIKey

XVVNAWCYOKPMGZ-UHFFFAOYSA-N

Compound name

3-methyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 282.1328 Da
Monoisotopic Mass: -0.1
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]+	283.140076	166.9
[M+Na]+	305.122018	174.8
[M-H]-	281.125524	165.2
[M+NH4]+	300.166623	179.8
[M+K]+	321.095958	173.2
[M+H-H2O]+	265.130060	159.6
[M+HCOO]-	327.131001	178.9
[M+CH3COO]-	341.146651	197.5
[M+Na-2H]-	303.107466	168.3
[M]+	282.13225142	168.3
[M]-	282.13334858	168.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.