CID 644585

Methyl 3-phenyl-1h-pyrazole-5-carboxylate

Structural Information

Molecular Formula

C₁₁H₁₀N₂O₂

SMILES

COC(=O)C1=CC(=NN1)C2=CC=CC=C2

InChI

InChI=1S/C11H10N2O2/c1-15-11(14)10-7-9(12-13-10)8-5-3-2-4-6-8/h2-7H,1H3,(H,12,13)

InChIKey

ROXAFVODFXYSFO-UHFFFAOYSA-N

Compound name

methyl 3-phenyl-1H-pyrazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 146
Patents: 202.07423 Da
Monoisotopic Mass: 2.1
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]+	203.081506	142.6
[M+Na]+	225.063448	150.9
[M-H]-	201.066954	145.7
[M+NH4]+	220.108053	159.9
[M+K]+	241.037388	147.7
[M+H-H2O]+	185.071490	134.7
[M+HCOO]-	247.072431	164.3
[M+CH3COO]-	261.088081	180.2
[M+Na-2H]-	223.048896	147.3
[M]+	202.07368142	142.4
[M]-	202.07477858	142.4

Literature stripe

literature stripe

Patent stripe

patents stripe