CID 170835726

3-diazocoumarate

Structural Information

Molecular Formula
C9H7N2O3
SMILES
C1=CC(=O)C(=[N+]=N)C=C1/C=C/C(=O)O
InChI
InChI=1S/C9H6N2O3/c10-11-7-5-6(1-3-8(7)12)2-4-9(13)14/h1-5,10H/p+1/b4-2+
InChIKey
HIPZKJMIBCPNSL-DUXPYHPUSA-O
Compound name
[3-[(E)-2-carboxyethenyl]-6-oxocyclohexa-2,4-dien-1-ylidene]-iminoazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

191.04567 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.05295 136.4
[M+Na]+ 214.03489 143.9
[M-H]- 190.03839 140.7
[M+NH4]+ 209.07949 155.0
[M+K]+ 230.00883 135.7
[M+H-H2O]+ 174.04293 133.1
[M+HCOO]- 236.04387 161.8
[M+CH3COO]- 250.05952 177.4
[M+Na-2H]- 212.02034 144.0
[M]+ 191.04512 132.7
[M]- 191.04622 132.7
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.