CID 86290102

Metazachlor esa

Structural Information

Molecular Formula

C₁₄H₁₇N₃O₄S

SMILES

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

InChI

InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21)

InChIKey

IPVCSECPEVHQOV-UHFFFAOYSA-N

Compound name

2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 13
Patents: 323.09396 Da
Monoisotopic Mass: 1.0
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]+	324.101236	173.2
[M+Na]+	346.083178	180.9
[M-H]-	322.086684	178.1
[M+NH4]+	341.127783	186.6
[M+K]+	362.057118	178.1
[M+H-H2O]+	306.091220	165.4
[M+HCOO]-	368.092161	189.4
[M+CH3COO]-	382.107811	205.5
[M+Na-2H]-	344.068626	174.1
[M]+	323.09341142	178.1
[M]-	323.09450858	178.1

Literature stripe

literature stripe

Patent stripe

patents stripe