CID 6885

Phthalide

Structural Information

Molecular Formula
C8H6O2
SMILES
C1C2=CC=CC=C2C(=O)O1
InChI
InChI=1S/C8H6O2/c9-8-7-4-2-1-3-6(7)5-10-8/h1-4H,5H2
InChIKey
WNZQDUSMALZDQF-UHFFFAOYSA-N
Compound name
3H-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

288
References

57080
Patents

134.03677 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 135.04405 122.5
[M+Na]+ 157.02599 135.7
[M+NH4]+ 152.07059 132.4
[M+K]+ 172.99993 131.3
[M-H]- 133.02949 126.2
[M+Na-2H]- 155.01144 128.6
[M]+ 134.03622 125.4
[M]- 134.03732 125.4
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