CID 15757524

2-[4-(3-oxobutyl)phenoxy]acetic acid

Structural Information

Molecular Formula
C12H14O4
SMILES
CC(=O)CCC1=CC=C(C=C1)OCC(=O)O
InChI
InChI=1S/C12H14O4/c1-9(13)2-3-10-4-6-11(7-5-10)16-8-12(14)15/h4-7H,2-3,8H2,1H3,(H,14,15)
InChIKey
BYUZYVCTSSHDHC-UHFFFAOYSA-N
Compound name
2-[4-(3-oxobutyl)phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

222.0892 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.09648 148.0
[M+Na]+ 245.07842 154.4
[M-H]- 221.08192 150.1
[M+NH4]+ 240.12302 165.4
[M+K]+ 261.05236 152.8
[M+H-H2O]+ 205.08646 141.9
[M+HCOO]- 267.08740 169.3
[M+CH3COO]- 281.10305 187.0
[M+Na-2H]- 243.06387 151.0
[M]+ 222.08865 150.6
[M]- 222.08975 150.6
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