CID 13482093

94772-03-9

Structural Information

Molecular Formula

C₁₈H₁₇ClN₆O₃

SMILES

COC1=C(C=C(C=C1)C2=NN(N=N2)CC(=O)N/N=C/C3=CC(=CC=C3)Cl)OC

InChI

InChI=1S/C18H17ClN6O3/c1-27-15-7-6-13(9-16(15)28-2)18-22-24-25(23-18)11-17(26)21-20-10-12-4-3-5-14(19)8-12/h3-10H,11H2,1-2H3,(H,21,26)/b20-10+

InChIKey

FZEMPEJNFOENSO-KEBDBYFISA-N

Compound name

N-[(E)-(3-chlorophenyl)methylideneamino]-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 400.10507 Da
Monoisotopic Mass: 3.4
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]+	401.112346	191.7
[M+Na]+	423.094288	200.4
[M-H]-	399.097794	198.2
[M+NH4]+	418.138893	199.7
[M+K]+	439.068228	194.8
[M+H-H2O]+	383.102330	179.5
[M+HCOO]-	445.103271	210.1
[M+CH3COO]-	459.118921	225.4
[M+Na-2H]-	421.079736	194.7
[M]+	400.10452142	198.3
[M]-	400.10561858	198.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.