CID 1871

6-nitroso-1,2-benzopyrone

Structural Information

Molecular Formula
C9H5NO3
SMILES
C1=CC2=C(C=CC(=O)O2)C=C1N=O
InChI
InChI=1S/C9H5NO3/c11-9-4-1-6-5-7(10-12)2-3-8(6)13-9/h1-5H
InChIKey
HXTDAUGEZTYMGP-UHFFFAOYSA-N
Compound name
6-nitrosochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

213
Patents

175.02695 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.03423 128.1
[M+Na]+ 198.01617 139.1
[M-H]- 174.01967 135.8
[M+NH4]+ 193.06077 148.8
[M+K]+ 213.99011 138.7
[M+H-H2O]+ 158.02421 121.9
[M+HCOO]- 220.02515 155.4
[M+CH3COO]- 234.04080 183.0
[M+Na-2H]- 196.00162 140.1
[M]+ 175.02640 132.4
[M]- 175.02750 132.4
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