CID 441317

2-hydroxy-4-(1-oxo-1,3-dihydro-2h-inden-2-ylidene)but-2-enoate

Structural Information

Molecular Formula
C13H10O4
SMILES
C1C2=CC=CC=C2C(=C1C=CC(=O)C(=O)O)O
InChI
InChI=1S/C13H10O4/c14-11(13(16)17)6-5-9-7-8-3-1-2-4-10(8)12(9)15/h1-6,15H,7H2,(H,16,17)
InChIKey
TZHPVCGDTIPJKU-UHFFFAOYSA-N
Compound name
4-(3-hydroxy-1H-inden-2-yl)-2-oxobut-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

230.0579 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.065176 148.9
[M+Na]+ 253.047118 157.0
[M-H]- 229.050624 151.2
[M+NH4]+ 248.091723 168.3
[M+K]+ 269.021058 153.2
[M+H-H2O]+ 213.055160 144.0
[M+HCOO]- 275.056101 169.2
[M+CH3COO]- 289.071751 184.8
[M+Na-2H]- 251.032566 151.2
[M]+ 230.05735142 149.2
[M]- 230.05844858 149.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe