CID 68382

2-coumaranone

Structural Information

Molecular Formula
C8H6O2
SMILES
C1C2=CC=CC=C2OC1=O
InChI
InChI=1S/C8H6O2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-4H,5H2
InChIKey
ACZGCWSMSTYWDQ-UHFFFAOYSA-N
Compound name
3H-1-benzofuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

45
References

26214
Patents

134.03677 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 135.04405 121.1
[M+Na]+ 157.02599 130.7
[M-H]- 133.02949 126.8
[M+NH4]+ 152.07059 144.8
[M+K]+ 172.99993 130.0
[M+H-H2O]+ 117.03403 116.6
[M+HCOO]- 179.03497 145.1
[M+CH3COO]- 193.05062 170.3
[M+Na-2H]- 155.01144 130.0
[M]+ 134.03622 122.0
[M]- 134.03732 122.0
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