CID 16806

Brn 3261996

Structural Information

Molecular Formula
C9H7NO4
SMILES
CC(=O)ON=C1C=CC(=O)C(=O)C=C1
InChI
InChI=1S/C9H7NO4/c1-6(11)14-10-7-2-4-8(12)9(13)5-3-7/h2-5H,1H3
InChIKey
VKYWUUUJICLJFK-UHFFFAOYSA-N
Compound name
[(4,5-dioxocyclohepta-2,6-dien-1-ylidene)amino] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

193.0375 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.044776 131.1
[M+Na]+ 216.026718 137.6
[M-H]- 192.030224 137.7
[M+NH4]+ 211.071323 149.7
[M+K]+ 232.000658 142.4
[M+H-H2O]+ 176.034760 126.0
[M+HCOO]- 238.035701 156.5
[M+CH3COO]- 252.051351 187.2
[M+Na-2H]- 214.012166 136.5
[M]+ 193.03695142 130.4
[M]- 193.03804858 130.4
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.