CID 28974020

1152534-49-0

Structural Information

Molecular Formula

C₁₁H₈N₂O₄

SMILES

C1OC2=C(O1)C=C(C=C2)N3C=CC(=N3)C(=O)O

InChI

InChI=1S/C11H8N2O4/c14-11(15)8-3-4-13(12-8)7-1-2-9-10(5-7)17-6-16-9/h1-5H,6H2,(H,14,15)

InChIKey

PGMYTTOFNMTJKT-UHFFFAOYSA-N

Compound name

1-(1,3-benzodioxol-5-yl)pyrazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 232.0484 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]+	233.05568	145.8
[M+Na]+	255.03762	155.1
[M-H]-	231.04112	151.7
[M+NH4]+	250.08222	162.0
[M+K]+	271.01156	154.9
[M+H-H2O]+	215.04566	139.5
[M+HCOO]-	277.04660	165.2
[M+CH3COO]-	291.06225	159.1
[M+Na-2H]-	253.02307	150.3
[M]+	232.04785	148.5
[M]-	232.04895	148.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe