CID 9555877

Nsc647093

Structural Information

Molecular Formula
C22H22N6O6
SMILES
CC1=C(C(=CC=C1)C(C)C)NC(=O)/C(=N\NC(=O)CC#N)/CC2=C(C=CC=C2[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C22H22N6O6/c1-13(2)15-7-4-6-14(3)21(15)24-22(30)17(25-26-20(29)10-11-23)12-16-18(27(31)32)8-5-9-19(16)28(33)34/h4-9,13H,10,12H2,1-3H3,(H,24,30)(H,26,29)/b25-17-
InChIKey
GDWHXJGDZLZPMH-UQQQWYQISA-N
Compound name
(2Z)-2-[(2-cyanoacetyl)hydrazinylidene]-3-(2,6-dinitrophenyl)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.1601 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.16738 222.1
[M+Na]+ 489.14932 223.3
[M-H]- 465.15282 226.2
[M+NH4]+ 484.19392 253.8
[M+K]+ 505.12326 213.8
[M+H-H2O]+ 449.15736 213.1
[M+HCOO]- 511.15830 253.8
[M+CH3COO]- 525.17395 239.5
[M+Na-2H]- 487.13477 221.4
[M]+ 466.15955 213.6
[M]- 466.16065 213.6
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.