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

33
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

literature stripe

Patent stripe

patents stripe