CID 154869738

Methyl 5-[(3-aminophenyl)methyl]-1h-pyrazole-4-carboxylate

Structural Information

Molecular Formula

C₁₂H₁₃N₃O₂

SMILES

COC(=O)C1=C(NN=C1)CC2=CC(=CC=C2)N

InChI

InChI=1S/C12H13N3O2/c1-17-12(16)10-7-14-15-11(10)6-8-3-2-4-9(13)5-8/h2-5,7H,6,13H2,1H3,(H,14,15)

InChIKey

VHCSJWWSYQJNSN-UHFFFAOYSA-N

Compound name

methyl 5-[(3-aminophenyl)methyl]-1H-pyrazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 231.10077 Da
Monoisotopic Mass: 1.3
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]+	232.108046	151.2
[M+Na]+	254.089988	159.0
[M-H]-	230.093494	154.0
[M+NH4]+	249.134593	167.0
[M+K]+	270.063928	155.2
[M+H-H2O]+	214.098030	142.9
[M+HCOO]-	276.098971	173.0
[M+CH3COO]-	290.114621	188.8
[M+Na-2H]-	252.075436	154.2
[M]+	231.10022142	150.0
[M]-	231.10131858	150.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.