CID 4651438

5920-38-7

Structural Information

Molecular Formula

C₁₂H₁₅N₃O₂

SMILES

CC1=NN(C(C1)(C)C)C2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C12H15N3O2/c1-9-8-12(2,3)14(13-9)10-4-6-11(7-5-10)15(16)17/h4-7H,8H2,1-3H3

InChIKey

QUZXIHSRSLIMTJ-UHFFFAOYSA-N

Compound name

3,5,5-trimethyl-1-(4-nitrophenyl)-4H-pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 233.11642 Da
Monoisotopic Mass: 2.3
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]+	234.123696	150.1
[M+Na]+	256.105638	158.6
[M-H]-	232.109144	155.1
[M+NH4]+	251.150243	168.6
[M+K]+	272.079578	152.0
[M+H-H2O]+	216.113680	147.3
[M+HCOO]-	278.114621	173.1
[M+CH3COO]-	292.130271	186.0
[M+Na-2H]-	254.091086	156.5
[M]+	233.11587142	149.0
[M]-	233.11696858	149.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.