CID 135524929

Pro 46ae

Structural Information

Molecular Formula
C16H20N4O3
SMILES
C1=C[N+](=CC=C1/C=N/O)CCOCC[N+]2=CC=C(C=C2)/C=N/O
InChI
InChI=1S/C16H18N4O3/c21-17-13-15-1-5-19(6-2-15)9-11-23-12-10-20-7-3-16(4-8-20)14-18-22/h1-8,13-14H,9-12H2/p+2
InChIKey
OQKZASQGSACWEZ-UHFFFAOYSA-P
Compound name
(NE)-N-[[1-[2-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethoxy]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.15353 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.16081 175.3
[M+Na]+ 339.14275 180.8
[M-H]- 315.14625 179.5
[M+NH4]+ 334.18735 185.4
[M+K]+ 355.11669 165.5
[M+H-H2O]+ 299.15079 170.2
[M+HCOO]- 361.15173 198.2
[M+CH3COO]- 375.16738 195.4
[M+Na-2H]- 337.12820 186.7
[M]+ 316.15298 175.3
[M]- 316.15408 175.3
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.