CID 9588361

78851-95-3

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]+ 330.181226 182.5
[M+Na]+ 352.163168 187.4
[M-H]- 328.166674 186.6
[M+NH4]+ 347.207773 192.2
[M+K]+ 368.137108 172.8
[M+H-H2O]+ 312.171210 177.6
[M+HCOO]- 374.172151 201.8
[M+CH3COO]- 388.187801 198.4
[M+Na-2H]- 350.148616 189.9
[M]+ 329.17340142 182.7
[M]- 329.17449858 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.