CID 126771

Coumarin 3,4-epoxide

Structural Information

Molecular Formula
C9H6O3
SMILES
C1=CC=C2C(=C1)C3C(O3)C(=O)O2
InChI
InChI=1S/C9H6O3/c10-9-8-7(12-8)5-3-1-2-4-6(5)11-9/h1-4,7-8H
InChIKey
YGDJSRSAEUNWRE-UHFFFAOYSA-N
Compound name
1a,7b-dihydrooxireno[2,3-c]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

4
Patents

162.0317 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.03898 130.0
[M+Na]+ 185.02092 142.1
[M-H]- 161.02442 138.2
[M+NH4]+ 180.06552 145.7
[M+K]+ 200.99486 141.7
[M+H-H2O]+ 145.02896 123.9
[M+HCOO]- 207.02990 150.1
[M+CH3COO]- 221.04555 144.8
[M+Na-2H]- 183.00637 141.4
[M]+ 162.03115 135.2
[M]- 162.03225 135.2
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