CID 4328175

90861-52-2

Structural Information

Molecular Formula

C₁₁H₁₂N₂

SMILES

CC1=CC=C(C=C1)C2=NNC(=C2)C

InChI

InChI=1S/C11H12N2/c1-8-3-5-10(6-4-8)11-7-9(2)12-13-11/h3-7H,1-2H3,(H,12,13)

InChIKey

GCBXABQYUJKQHX-UHFFFAOYSA-N

Compound name

5-methyl-3-(4-methylphenyl)-1H-pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 38
Patents: 172.10005 Da
Monoisotopic Mass: 2.6
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]+	173.10733	136.5
[M+Na]+	195.08927	146.0
[M-H]-	171.09277	139.8
[M+NH4]+	190.13387	155.6
[M+K]+	211.06321	141.8
[M+H-H2O]+	155.09731	129.1
[M+HCOO]-	217.09825	158.6
[M+CH3COO]-	231.11390	150.0
[M+Na-2H]-	193.07472	141.7
[M]+	172.09950	135.3
[M]-	172.10060	135.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe