CID 168891

Oxonazine

Structural Information

Molecular Formula
C9H14N6O
SMILES
C=CC[N+](CC=C)(C1=NC(=NC(=N1)N)N)[O-]
InChI
InChI=1S/C9H14N6O/c1-3-5-15(16,6-4-2)9-13-7(10)12-8(11)14-9/h3-4H,1-2,5-6H2,(H4,10,11,12,13,14)
InChIKey
MKLOKROOXLLRKR-UHFFFAOYSA-N
Compound name
4,6-diamino-N,N-bis(prop-2-enyl)-1,3,5-triazin-2-amine oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

222.12291 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.13019 146.7
[M+Na]+ 245.11213 154.2
[M-H]- 221.11563 146.0
[M+NH4]+ 240.15673 159.9
[M+K]+ 261.08607 145.6
[M+H-H2O]+ 205.12017 143.4
[M+HCOO]- 267.12111 168.6
[M+CH3COO]- 281.13676 187.8
[M+Na-2H]- 243.09758 156.5
[M]+ 222.12236 141.7
[M]- 222.12346 141.7
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