CID 4360500

32016-28-7

Structural Information

Molecular Formula

C₁₁H₁₁N₃O₂

SMILES

C1=CC=C(C=C1)COC(=O)C2=C(NN=C2)N

InChI

InChI=1S/C11H11N3O2/c12-10-9(6-13-14-10)11(15)16-7-8-4-2-1-3-5-8/h1-6H,7H2,(H3,12,13,14)

InChIKey

QBEUXDWEKIOSIL-UHFFFAOYSA-N

Compound name

benzyl 5-amino-1H-pyrazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 217.08513 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]+	218.09241	147.6
[M+Na]+	240.07435	158.6
[M+NH4]+	235.11895	154.1
[M+K]+	256.04829	155.3
[M-H]-	216.07785	149.2
[M+Na-2H]-	238.05980	154.2
[M]+	217.08458	149.2
[M]-	217.08568	149.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe