CID 135935246

Ad 128a

Structural Information

Molecular Formula
C17H23N3O2
SMILES
CC(C)(C)C1=C[N+](=CC=C1)COC[N+]2=CC=C(C=C2)/C=N/O
InChI
InChI=1S/C17H22N3O2/c1-17(2,3)16-5-4-8-20(12-16)14-22-13-19-9-6-15(7-10-19)11-18-21/h4-12H,13-14H2,1-3H3/q+1/p+1
InChIKey
URJPWORRBKVHHO-UHFFFAOYSA-O
Compound name
(NE)-N-[[1-[(3-tert-butylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.17902 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.186296 176.3
[M+Na]+ 324.168238 182.6
[M-H]- 300.171744 180.8
[M+NH4]+ 319.212843 187.8
[M+K]+ 340.142178 167.7
[M+H-H2O]+ 284.176280 172.2
[M+HCOO]- 346.177221 195.9
[M+CH3COO]- 360.192871 192.8
[M+Na-2H]- 322.153686 187.4
[M]+ 301.17847142 176.2
[M]- 301.17956858 176.2
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.