CID 138991291

2309457-42-7

Structural Information

Molecular Formula

C₁₁H₁₇N₃O₄

SMILES

CC(C)(C)OC(=O)NCCN1C=CC(=N1)C(=O)O

InChI

InChI=1S/C11H17N3O4/c1-11(2,3)18-10(17)12-5-7-14-6-4-8(13-14)9(15)16/h4,6H,5,7H2,1-3H3,(H,12,17)(H,15,16)

InChIKey

MRBZRZOGHHFPEJ-UHFFFAOYSA-N

Compound name

1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 255.1219 Da
Monoisotopic Mass: 0.7
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]+	256.129176	158.4
[M+Na]+	278.111118	164.7
[M-H]-	254.114624	158.3
[M+NH4]+	273.155723	173.6
[M+K]+	294.085058	163.9
[M+H-H2O]+	238.119160	151.4
[M+HCOO]-	300.120101	177.7
[M+CH3COO]-	314.135751	192.8
[M+Na-2H]-	276.096566	161.2
[M]+	255.12135142	160.8
[M]-	255.12244858	160.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.