CID 2726215

287176-87-8

Structural Information

Molecular Formula

C₁₂H₁₃N₃O₂

SMILES

CC1=CC(=NN1C2=CC=CC=C2)NC(=O)OC

InChI

InChI=1S/C12H13N3O2/c1-9-8-11(13-12(16)17-2)14-15(9)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,14,16)

InChIKey

IAIJDORQFIWZAY-UHFFFAOYSA-N

Compound name

methyl N-(5-methyl-1-phenylpyrazol-3-yl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 0
Patents: 231.10077 Da
Monoisotopic Mass: 2.2
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	150.6
[M+Na]+	254.089988	159.0
[M-H]-	230.093494	155.4
[M+NH4]+	249.134593	167.5
[M+K]+	270.063928	156.4
[M+H-H2O]+	214.098030	142.1
[M+HCOO]-	276.098971	174.6
[M+CH3COO]-	290.114621	191.2
[M+Na-2H]-	252.075436	155.1
[M]+	231.10022142	152.2
[M]-	231.10131858	152.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.