CID 5466766

Nsc642629

Structural Information

Molecular Formula
C12H16N6O4
SMILES
C/C(=N\N=C(N)N)/CC(=O)NC1=C(C=C(C=C1)OC)[N+](=O)[O-]
InChI
InChI=1S/C12H16N6O4/c1-7(16-17-12(13)14)5-11(19)15-9-4-3-8(22-2)6-10(9)18(20)21/h3-4,6H,5H2,1-2H3,(H,15,19)(H4,13,14,17)/b16-7+
InChIKey
JEPVFSULDWLVIM-FRKPEAEDSA-N
Compound name
(3E)-3-(diaminomethylidenehydrazinylidene)-N-(4-methoxy-2-nitrophenyl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

308.1233 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.13058 164.9
[M+Na]+ 331.11252 167.7
[M-H]- 307.11602 169.9
[M+NH4]+ 326.15712 177.5
[M+K]+ 347.08646 163.8
[M+H-H2O]+ 291.12056 160.3
[M+HCOO]- 353.12150 193.9
[M+CH3COO]- 367.13715 214.6
[M+Na-2H]- 329.09797 168.7
[M]+ 308.12275 161.5
[M]- 308.12385 161.5
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

No patent data available for this compound.