CID 3350092

852816-01-4

Structural Information

Molecular Formula

C₁₄H₁₆N₂O₂

SMILES

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

InChI

InChI=1S/C14H16N2O2/c1-14(2,3)10-6-4-9(5-7-10)11-8-12(13(17)18)16-15-11/h4-8H,1-3H3,(H,15,16)(H,17,18)

InChIKey

YKSQTHUPPONYBR-UHFFFAOYSA-N

Compound name

3-(4-tert-butylphenyl)-1H-pyrazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 244.12119 Da
Monoisotopic Mass: 3.4
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]+	245.12847	156.9
[M+Na]+	267.11041	168.4
[M+NH4]+	262.15501	163.1
[M+K]+	283.08435	165.6
[M-H]-	243.11391	157.4
[M+Na-2H]-	265.09586	162.7
[M]+	244.12064	158.5
[M]-	244.12174	158.5

Literature stripe

literature stripe

Patent stripe

patents stripe