CID 129011854

89567-96-4

Structural Information

Molecular Formula

C₂₀H₁₅ClN₄O₃

SMILES

C1C=CC(=O)C(=C1)C2=NN(N(N2)C(=O)C3=CC=CC=C3O)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C20H15ClN4O3/c21-13-9-11-14(12-10-13)24-22-19(15-5-1-3-7-17(15)26)23-25(24)20(28)16-6-2-4-8-18(16)27/h2-12,27H,1H2,(H,22,23)

InChIKey

UMXQIUAHECTOBW-UHFFFAOYSA-N

Compound name

2-[3-(4-chlorophenyl)-2-(2-hydroxybenzoyl)-1H-tetrazol-5-yl]cyclohexa-2,5-dien-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 394.08328 Da
Monoisotopic Mass: 6.9
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]+	395.090556	191.2
[M+Na]+	417.072498	199.6
[M-H]-	393.076004	196.7
[M+NH4]+	412.117103	197.4
[M+K]+	433.046438	191.2
[M+H-H2O]+	377.080540	179.6
[M+HCOO]-	439.081481	200.7
[M+CH3COO]-	453.097131	199.1
[M+Na-2H]-	415.057946	189.9
[M]+	394.08273142	189.7
[M]-	394.08382858	189.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.