CID 171904528

3-diazoavenalumate

Structural Information

Molecular Formula
C11H8N2O3
SMILES
C1=CC(=O)C(=[N+]=[N-])C=C1/C=C/C=C/C(=O)O
InChI
InChI=1S/C11H8N2O3/c12-13-9-7-8(5-6-10(9)14)3-1-2-4-11(15)16/h1-7H,(H,15,16)/b3-1+,4-2+
InChIKey
QTOLYBUSFYBCRO-ZPUQHVIOSA-N
Compound name
(2E,4E)-5-(3-diazo-4-oxocyclohexa-1,5-dien-1-yl)penta-2,4-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.0535 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.060776 145.3
[M+Na]+ 239.042718 152.2
[M-H]- 215.046224 148.9
[M+NH4]+ 234.087323 162.9
[M+K]+ 255.016658 143.6
[M+H-H2O]+ 199.050760 143.9
[M+HCOO]- 261.051701 171.1
[M+CH3COO]- 275.067351 181.1
[M+Na-2H]- 237.028166 151.3
[M]+ 216.05295142 140.9
[M]- 216.05404858 140.9
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.