CID 136056721

1h-imidazolium, 1,1'-(oxybis(methylene))bis(2-((hydroxyimino)methyl)-3-methyl-, dichloride

Structural Information

Molecular Formula
C12H18N6O3
SMILES
C[N+]1=C(N(C=C1)COCN2C(=[N+](C=C2)C)/C=N/O)/C=N/O
InChI
InChI=1S/C12H16N6O3/c1-15-3-5-17(11(15)7-13-19)9-21-10-18-6-4-16(2)12(18)8-14-20/h3-8H,9-10H2,1-2H3/p+2
InChIKey
AYARUBQRJJYGCJ-UHFFFAOYSA-P
Compound name
(NE)-N-[[1-[[2-[(E)-hydroxyiminomethyl]-3-methylimidazol-3-ium-1-yl]methoxymethyl]-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

294.14404 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.151316 164.3
[M+Na]+ 317.133258 173.6
[M-H]- 293.136764 168.2
[M+NH4]+ 312.177863 177.0
[M+K]+ 333.107198 159.8
[M+H-H2O]+ 277.141300 159.8
[M+HCOO]- 339.142241 188.8
[M+CH3COO]- 353.157891 191.3
[M+Na-2H]- 315.118706 173.5
[M]+ 294.14349142 167.1
[M]- 294.14458858 167.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.