CID 135925450

Bis(4-hydroxyiminomethylpyridinium(1)-methyl)-1,4-cyclohexandiol-aether dichlorid [german]

Structural Information

Molecular Formula
C20H26N4O4
SMILES
C1C(CCC(C1)OC[N+]2=CC=C(C=C2)/C=N/O)OC[N+]3=CC=C(C=C3)/C=N/O
InChI
InChI=1S/C20H24N4O4/c25-21-13-17-5-9-23(10-6-17)15-27-19-1-2-20(4-3-19)28-16-24-11-7-18(8-12-24)14-22-26/h5-14,19-20H,1-4,15-16H2/p+2
InChIKey
OVBZLLSOLKYJBH-UHFFFAOYSA-P
Compound name
(NE)-N-[[1-[[4-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxy]cyclohexyl]oxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.1954 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.20268 194.7
[M+Na]+ 409.18462 196.8
[M-H]- 385.18812 200.7
[M+NH4]+ 404.22922 201.1
[M+K]+ 425.15856 181.5
[M+H-H2O]+ 369.19266 187.6
[M+HCOO]- 431.19360 213.1
[M+CH3COO]- 445.20925 207.7
[M+Na-2H]- 407.17007 203.0
[M]+ 386.19485 190.9
[M]- 386.19595 190.9
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.