CID 135920710

R 35

Structural Information

Molecular Formula
C16H20N4O3
SMILES
CC1=[N+](C=CC(=C1)/C=N/O)COC[N+]2=C(C=C(C=C2)/C=N/O)C
InChI
InChI=1S/C16H18N4O3/c1-13-7-15(9-17-21)3-5-19(13)11-23-12-20-6-4-16(10-18-22)8-14(20)2/h3-10H,11-12H2,1-2H3/p+2
InChIKey
YPUQFXJMRJTLDP-UHFFFAOYSA-P
Compound name
(NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]-2-methylpyridin-1-ium-1-yl]methoxymethyl]-2-methylpyridin-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

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.16081 176.2
[M+Na]+ 339.14275 183.5
[M-H]- 315.14625 181.2
[M+NH4]+ 334.18735 186.9
[M+K]+ 355.11669 168.2
[M+H-H2O]+ 299.15079 171.5
[M+HCOO]- 361.15173 199.0
[M+CH3COO]- 375.16738 197.6
[M+Na-2H]- 337.12820 186.2
[M]+ 316.15298 176.9
[M]- 316.15408 176.9
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.