CID 139291822

Metazachlor bh479-12

Structural Information

Molecular Formula

C₁₄H₁₃N₃O₅

SMILES

CC1=C(C(=CC=C1)C(=O)O)N(CN2C=CC=N2)C(=O)C(=O)O

InChI

InChI=1S/C14H13N3O5/c1-9-4-2-5-10(13(19)20)11(9)17(12(18)14(21)22)8-16-7-3-6-15-16/h2-7H,8H2,1H3,(H,19,20)(H,21,22)

InChIKey

DFJUHFNLKWOTIZ-UHFFFAOYSA-N

Compound name

3-methyl-2-[oxalo(pyrazol-1-ylmethyl)amino]benzoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 303.0855 Da
Monoisotopic Mass: 1.2
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]+	304.092776	165.7
[M+Na]+	326.074718	171.7
[M-H]-	302.078224	169.2
[M+NH4]+	321.119323	178.1
[M+K]+	342.048658	170.4
[M+H-H2O]+	286.082760	157.2
[M+HCOO]-	348.083701	185.4
[M+CH3COO]-	362.099351	202.6
[M+Na-2H]-	324.060166	165.6
[M]+	303.08495142	167.1
[M]-	303.08604858	167.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.