CID 1506872

400877-62-5

Structural Information

Molecular Formula

C₁₆H₁₅N₃O₂

SMILES

CC1=C(C(=NN1CC2=CC=CC3=CC=CC=C32)C)[N+](=O)[O-]

InChI

InChI=1S/C16H15N3O2/c1-11-16(19(20)21)12(2)18(17-11)10-14-8-5-7-13-6-3-4-9-15(13)14/h3-9H,10H2,1-2H3

InChIKey

INUUTXPMSJHREG-UHFFFAOYSA-N

Compound name

3,5-dimethyl-1-(naphthalen-1-ylmethyl)-4-nitropyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 281.11642 Da
Monoisotopic Mass: 3.7
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]+	282.123696	164.1
[M+Na]+	304.105638	173.7
[M-H]-	280.109144	170.3
[M+NH4]+	299.150243	179.6
[M+K]+	320.079578	164.7
[M+H-H2O]+	264.113680	159.8
[M+HCOO]-	326.114621	188.0
[M+CH3COO]-	340.130271	196.8
[M+Na-2H]-	302.091086	171.1
[M]+	281.11587142	165.9
[M]-	281.11696858	165.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.