CID 167713261

Mdmb-inaca

Structural Information

Molecular Formula

C₁₅H₁₉N₃O₃

SMILES

CC(C)(C)[C@@H](C(=O)OC)NC(=O)C1=NNC2=CC=CC=C21

InChI

InChI=1S/C15H19N3O3/c1-15(2,3)12(14(20)21-4)16-13(19)11-9-7-5-6-8-10(9)17-18-11/h5-8,12H,1-4H3,(H,16,19)(H,17,18)/t12-/m1/s1

InChIKey

QEXPVGIGOZJEOO-GFCCVEGCSA-N

Compound name

methyl (2S)-2-(1H-indazole-3-carbonylamino)-3,3-dimethylbutanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 289.14264 Da
Monoisotopic Mass: 2.8
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]+	290.149916	168.4
[M+Na]+	312.131858	175.1
[M-H]-	288.135364	169.4
[M+NH4]+	307.176463	183.2
[M+K]+	328.105798	172.5
[M+H-H2O]+	272.139900	161.2
[M+HCOO]-	334.140841	186.4
[M+CH3COO]-	348.156491	200.8
[M+Na-2H]-	310.117306	172.0
[M]+	289.14209142	170.5
[M]-	289.14318858	170.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.