CID 135885379

Bis(4-acetylpyridinium-(1)-methyl)-aether-dioxim dichlorid [german]

Structural Information

Molecular Formula
C16H20N4O3
SMILES
C/C(=N\O)/C1=CC=[N+](C=C1)COC[N+]2=CC=C(C=C2)/C(=N/O)/C
InChI
InChI=1S/C16H18N4O3/c1-13(17-21)15-3-7-19(8-4-15)11-23-12-20-9-5-16(6-10-20)14(2)18-22/h3-10H,11-12H2,1-2H3/p+2
InChIKey
ZJJZMYYDCHWCMX-UHFFFAOYSA-P
Compound name
(NE)-N-[1-[1-[[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]ethylidene]hydroxylamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.15353 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.16081 175.3
[M+Na]+ 339.14275 180.2
[M-H]- 315.14625 179.7
[M+NH4]+ 334.18735 185.3
[M+K]+ 355.11669 166.0
[M+H-H2O]+ 299.15079 170.5
[M+HCOO]- 361.15173 196.3
[M+CH3COO]- 375.16738 196.7
[M+Na-2H]- 337.12820 184.5
[M]+ 316.15298 174.0
[M]- 316.15408 174.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.