CID 10035625

122800-01-5

Structural Information

Molecular Formula

C₁₁H₁₀N₄

SMILES

C1=CC=C(C=C1)CN2C=C(C(=N2)N)C#N

InChI

InChI=1S/C11H10N4/c12-6-10-8-15(14-11(10)13)7-9-4-2-1-3-5-9/h1-5,8H,7H2,(H2,13,14)

InChIKey

OQGLNJKWYIEESV-UHFFFAOYSA-N

Compound name

3-amino-1-benzylpyrazole-4-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 198.09055 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]+	199.09783	144.0
[M+Na]+	221.07977	154.3
[M-H]-	197.08327	146.3
[M+NH4]+	216.12437	159.5
[M+K]+	237.05371	149.4
[M+H-H2O]+	181.08781	128.5
[M+HCOO]-	243.08875	163.7
[M+CH3COO]-	257.10440	155.0
[M+Na-2H]-	219.06522	148.3
[M]+	198.09000	137.4
[M]-	198.09110	137.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe