CID 9555811

Nsc631665

Structural Information

Molecular Formula
C22H21N5O7
SMILES
COC1=C(C=CC(=C1)C(=O)C/C(=N/NC(=O)CC#N)/CCC(=O)NC2=CC=CC=C2[N+](=O)[O-])O
InChI
InChI=1S/C22H21N5O7/c1-34-20-12-14(6-8-18(20)28)19(29)13-15(25-26-22(31)10-11-23)7-9-21(30)24-16-4-2-3-5-17(16)27(32)33/h2-6,8,12,28H,7,9-10,13H2,1H3,(H,24,30)(H,26,31)/b25-15+
InChIKey
LPQYHRROBQEDGO-MFKUBSTISA-N
Compound name
(4E)-4-[(2-cyanoacetyl)hydrazinylidene]-6-(4-hydroxy-3-methoxyphenyl)-N-(2-nitrophenyl)-6-oxohexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.1441 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.15138 217.1
[M+Na]+ 490.13332 219.0
[M-H]- 466.13682 220.6
[M+NH4]+ 485.17792 220.9
[M+K]+ 506.10726 213.3
[M+H-H2O]+ 450.14136 204.2
[M+HCOO]- 512.14230 235.4
[M+CH3COO]- 526.15795 241.7
[M+Na-2H]- 488.11877 216.1
[M]+ 467.14355 211.4
[M]- 467.14465 211.4
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.