CID 736767

Phthalideneacetic acid

Structural Information

Molecular Formula
C10H6O4
SMILES
C1=CC=C2C(=C1)/C(=C/C(=O)O)/OC2=O
InChI
InChI=1S/C10H6O4/c11-9(12)5-8-6-3-1-2-4-7(6)10(13)14-8/h1-5H,(H,11,12)/b8-5-
InChIKey
XKMGDVJBAWUUDZ-YVMONPNESA-N
Compound name
(2Z)-2-(3-oxo-2-benzofuran-1-ylidene)acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

45
Patents

190.02661 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.03389 135.1
[M+Na]+ 213.01583 144.5
[M-H]- 189.01933 139.6
[M+NH4]+ 208.06043 155.7
[M+K]+ 228.98977 142.7
[M+H-H2O]+ 173.02387 130.6
[M+HCOO]- 235.02481 156.6
[M+CH3COO]- 249.04046 177.7
[M+Na-2H]- 211.00128 140.7
[M]+ 190.02606 136.1
[M]- 190.02716 136.1
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