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]+ 217.06078 145.3
[M+Na]+ 239.04272 152.2
[M-H]- 215.04622 148.9
[M+NH4]+ 234.08732 162.9
[M+K]+ 255.01666 143.6
[M+H-H2O]+ 199.05076 143.9
[M+HCOO]- 261.05170 171.1
[M+CH3COO]- 275.06735 181.1
[M+Na-2H]- 237.02817 151.3
[M]+ 216.05295 140.9
[M]- 216.05405 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.