CID 658387

312310-14-8

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₃

SMILES

CC1=CC(=NN1CC2=CC=C(O2)C(=O)O)C

InChI

InChI=1S/C11H12N2O3/c1-7-5-8(2)13(12-7)6-9-3-4-10(16-9)11(14)15/h3-5H,6H2,1-2H3,(H,14,15)

InChIKey

BPVDCRCAORFYHG-UHFFFAOYSA-N

Compound name

5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 1
Patents: 220.0848 Da
Monoisotopic Mass: 1.6
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]+	221.09208	145.2
[M+Na]+	243.07402	156.1
[M-H]-	219.07752	150.3
[M+NH4]+	238.11862	163.0
[M+K]+	259.04796	154.7
[M+H-H2O]+	203.08206	138.7
[M+HCOO]-	265.08300	168.4
[M+CH3COO]-	279.09865	185.4
[M+Na-2H]-	241.05947	147.7
[M]+	220.08425	150.2
[M]-	220.08535	150.2

Literature stripe

literature stripe

Patent stripe

patents stripe