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]+	221.092076	145.2
[M+Na]+	243.074018	156.1
[M-H]-	219.077524	150.3
[M+NH4]+	238.118623	163.0
[M+K]+	259.047958	154.7
[M+H-H2O]+	203.082060	138.7
[M+HCOO]-	265.083001	168.4
[M+CH3COO]-	279.098651	185.4
[M+Na-2H]-	241.059466	147.7
[M]+	220.08425142	150.2
[M]-	220.08534858	150.2

Literature stripe

literature stripe

Patent stripe

patents stripe