CID 3047751

Trizoxime

Structural Information

Molecular Formula

C₁₆H₁₅N₅O₂

SMILES

C1=CC=C(C=C1)CN2C3=CC=CC=C3NNC(=C2O)C(=N)N=O

InChI

InChI=1S/C16H15N5O2/c17-15(20-23)14-16(22)21(10-11-6-2-1-3-7-11)13-9-5-4-8-12(13)18-19-14/h1-9,17-19,22H,10H2

InChIKey

QILQFILVKAOEAQ-UHFFFAOYSA-N

Compound name

5-benzyl-4-hydroxy-N-oxo-1,2-dihydro-1,2,5-benzotriazepine-3-carboximidamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 27
Patents: 309.1226 Da
Monoisotopic Mass: 3.3
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]+	310.129876	172.9
[M+Na]+	332.111818	180.6
[M-H]-	308.115324	176.4
[M+NH4]+	327.156423	182.2
[M+K]+	348.085758	179.5
[M+H-H2O]+	292.119860	162.9
[M+HCOO]-	354.120801	192.1
[M+CH3COO]-	368.136451	182.2
[M+Na-2H]-	330.097266	180.5
[M]+	309.12205142	168.6
[M]-	309.12314858	168.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe