CID 9588361

1-(2-hydroxyiminomethyl-1-pyridinio)-3-(3-isovaleryl-1-pyridinio)-2-oxapropane 2i h2-o

Structural Information

Molecular Formula
C18H23N3O3
SMILES
CC(C)CC(=O)C1=C[N+](=CC=C1)COC[N+]2=CC=CC(=C2)/C=N/O
InChI
InChI=1S/C18H22N3O3/c1-15(2)9-18(22)17-6-4-8-21(12-17)14-24-13-20-7-3-5-16(11-20)10-19-23/h3-8,10-12,15H,9,13-14H2,1-2H3/q+1/p+1/b19-10+
InChIKey
BHQRQRYIVKAVFA-VXLYETTFSA-O
Compound name
1-[1-[[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]-3-methylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.17395 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.18123 182.5
[M+Na]+ 352.16317 187.4
[M-H]- 328.16667 186.6
[M+NH4]+ 347.20777 192.2
[M+K]+ 368.13711 172.8
[M+H-H2O]+ 312.17121 177.6
[M+HCOO]- 374.17215 201.8
[M+CH3COO]- 388.18780 198.4
[M+Na-2H]- 350.14862 189.9
[M]+ 329.17340 182.7
[M]- 329.17450 182.7
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.