CID 135580646

3,3'-(o-phenylenedinitrilo)di-2-butanone dioxime

Structural Information

Molecular Formula

C₁₄H₁₈N₄O₂

SMILES

CC(=NC1=CC=CC=C1N=C(/C(=N/O)/C)C)/C(=N/O)/C

InChI

InChI=1S/C14H18N4O2/c1-9(11(3)17-19)15-13-7-5-6-8-14(13)16-10(2)12(4)18-20/h5-8,19-20H,1-4H3/b15-9?,16-10?,17-11+,18-12+

InChIKey

QCUGIBXQAJFGGX-ZAPUQSGWSA-N

Compound name

(NE)-N-[3-[2-[[(3E)-3-hydroxyiminobutan-2-ylidene]amino]phenyl]iminobutan-2-ylidene]hydroxylamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 274.14297 Da
Monoisotopic Mass: 1.5
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]+	275.150246	166.1
[M+Na]+	297.132188	169.9
[M-H]-	273.135694	172.2
[M+NH4]+	292.176793	182.1
[M+K]+	313.106128	169.5
[M+H-H2O]+	257.140230	157.7
[M+HCOO]-	319.141171	193.3
[M+CH3COO]-	333.156821	214.3
[M+Na-2H]-	295.117636	168.1
[M]+	274.14242142	166.1
[M]-	274.14351858	166.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.