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]+ 302.18630 176.3
[M+Na]+ 324.16824 182.6
[M-H]- 300.17174 180.8
[M+NH4]+ 319.21284 187.8
[M+K]+ 340.14218 167.7
[M+H-H2O]+ 284.17628 172.2
[M+HCOO]- 346.17722 195.9
[M+CH3COO]- 360.19287 192.8
[M+Na-2H]- 322.15369 187.4
[M]+ 301.17847 176.2
[M]- 301.17957 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.