CID 71114

Pibecarb

Structural Information

Molecular Formula

C₁₃H₁₆O₃

SMILES

CC(C)(C)C(=O)OCC(=O)C1=CC=CC=C1

InChI

InChI=1S/C13H16O3/c1-13(2,3)12(15)16-9-11(14)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3

InChIKey

OTIZTAXUFMCICV-UHFFFAOYSA-N

Compound name

phenacyl 2,2-dimethylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 41
Patents: 220.10994 Da
Monoisotopic Mass: 2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	221.11722	149.3
[M+Na]+	243.09916	155.6
[M-H]-	219.10266	152.8
[M+NH4]+	238.14376	167.6
[M+K]+	259.07310	154.6
[M+H-H2O]+	203.10720	143.6
[M+HCOO]-	265.10814	170.1
[M+CH3COO]-	279.12379	188.3
[M+Na-2H]-	241.08461	153.8
[M]+	220.10939	151.8
[M]-	220.11049	151.8

Literature stripe

literature stripe

Patent stripe

patents stripe