CID 9555814

Nsc631681

Structural Information

Molecular Formula
C21H21N5O8
SMILES
COC1=C(C=CC(=C1)C(=O)C/C(=N/NC(=O)C(=O)N)/CCC(=O)NC2=CC=CC=C2[N+](=O)[O-])O
InChI
InChI=1S/C21H21N5O8/c1-34-18-10-12(6-8-16(18)27)17(28)11-13(24-25-21(31)20(22)30)7-9-19(29)23-14-4-2-3-5-15(14)26(32)33/h2-6,8,10,27H,7,9,11H2,1H3,(H2,22,30)(H,23,29)(H,25,31)/b24-13+
InChIKey
BUKFDNXANIDJEY-ZMOGYAJESA-N
Compound name
N'-[(E)-[1-(4-hydroxy-3-methoxyphenyl)-6-(2-nitroanilino)-1,6-dioxohexan-3-ylidene]amino]oxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

471.139 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.14628 203.5
[M+Na]+ 494.12822 202.8
[M-H]- 470.13172 208.7
[M+NH4]+ 489.17282 207.6
[M+K]+ 510.10216 198.8
[M+H-H2O]+ 454.13626 197.3
[M+HCOO]- 516.13720 226.5
[M+CH3COO]- 530.15285 237.6
[M+Na-2H]- 492.11367 204.0
[M]+ 471.13845 201.8
[M]- 471.13955 201.8
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.