CID 136056721

Hph 17

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]+ 295.15132 164.3
[M+Na]+ 317.13326 173.6
[M-H]- 293.13676 168.2
[M+NH4]+ 312.17786 177.0
[M+K]+ 333.10720 159.8
[M+H-H2O]+ 277.14130 159.8
[M+HCOO]- 339.14224 188.8
[M+CH3COO]- 353.15789 191.3
[M+Na-2H]- 315.11871 173.5
[M]+ 294.14349 167.1
[M]- 294.14459 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.