CID 96145

6947-81-5

Structural Information

Molecular Formula
C13H16O3
SMILES
CC(C)C1=CC=C(C=C1)C(=O)CCC(=O)O
InChI
InChI=1S/C13H16O3/c1-9(2)10-3-5-11(6-4-10)12(14)7-8-13(15)16/h3-6,9H,7-8H2,1-2H3,(H,15,16)
InChIKey
CRTBQADLERFRSD-UHFFFAOYSA-N
Compound name
4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

28
Patents

220.10994 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.11722 149.5
[M+Na]+ 243.09916 155.4
[M-H]- 219.10266 151.6
[M+NH4]+ 238.14376 167.1
[M+K]+ 259.07310 153.5
[M+H-H2O]+ 203.10720 143.6
[M+HCOO]- 265.10814 169.3
[M+CH3COO]- 279.12379 188.9
[M+Na-2H]- 241.08461 150.7
[M]+ 220.10939 150.4
[M]- 220.11049 150.4
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