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]+ 219.101576 148.9
[M+Na]+ 241.083518 155.2
[M-H]- 217.087024 151.7
[M+NH4]+ 236.128123 169.2
[M+K]+ 257.057458 152.3
[M+H-H2O]+ 201.091560 143.5
[M+HCOO]- 263.092501 168.8
[M+CH3COO]- 277.108151 185.7
[M+Na-2H]- 239.068966 151.1
[M]+ 218.09375142 148.4
[M]- 218.09484858 148.4
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