CID 135464156

Mmb 4

Structural Information

Molecular Formula
C13H14N4O2
SMILES
C1=C[N+](=CC=C1/C=N/O)C[N+]2=CC=C(C=C2)/C=N/O
InChI
InChI=1S/C13H12N4O2/c18-14-9-12-1-5-16(6-2-12)11-17-7-3-13(4-8-17)10-15-19/h1-10H,11H2/p+2
InChIKey
CMMIGIRGSXYBDN-UHFFFAOYSA-P
Compound name
(NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

71
References

46
Patents

258.11166 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.11894 158.8
[M+Na]+ 281.10088 165.8
[M-H]- 257.10438 163.6
[M+NH4]+ 276.14548 171.4
[M+K]+ 297.07482 150.7
[M+H-H2O]+ 241.10892 154.6
[M+HCOO]- 303.10986 182.6
[M+CH3COO]- 317.12551 184.4
[M+Na-2H]- 279.08633 171.6
[M]+ 258.11111 156.5
[M]- 258.11221 156.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe