CID 1480753

4-(2,3-dihydro-1h-inden-5-yl)-4-oxobutanoic acid

Structural Information

Molecular Formula
C13H14O3
SMILES
C1CC2=C(C1)C=C(C=C2)C(=O)CCC(=O)O
InChI
InChI=1S/C13H14O3/c14-12(6-7-13(15)16)11-5-4-9-2-1-3-10(9)8-11/h4-5,8H,1-3,6-7H2,(H,15,16)
InChIKey
RFLLWOTWTNVNOR-UHFFFAOYSA-N
Compound name
4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

19
Patents

218.0943 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.10158 148.7
[M+Na]+ 241.08352 158.7
[M+NH4]+ 236.12812 156.4
[M+K]+ 257.05746 155.1
[M-H]- 217.08702 149.1
[M+Na-2H]- 239.06897 152.0
[M]+ 218.09375 149.9
[M]- 218.09485 149.9
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