CID 16807

5-nitrosotropolone

Structural Information

Molecular Formula
C7H5NO3
SMILES
C1=CC(=O)C(=CC=C1N=O)O
InChI
InChI=1S/C7H5NO3/c9-6-3-1-5(8-11)2-4-7(6)10/h1-4H,(H,9,10)
InChIKey
FYTNKOSUJSUKML-UHFFFAOYSA-N
Compound name
2-hydroxy-5-nitrosocyclohepta-2,4,6-trien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

38
Patents

151.02695 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.03423 121.3
[M+Na]+ 174.01617 128.8
[M-H]- 150.01967 127.1
[M+NH4]+ 169.06077 141.1
[M+K]+ 189.99011 133.1
[M+H-H2O]+ 134.02421 116.7
[M+HCOO]- 196.02515 147.6
[M+CH3COO]- 210.04080 178.7
[M+Na-2H]- 172.00162 129.2
[M]+ 151.02640 120.2
[M]- 151.02750 120.2
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.