CID 20186

Acylate

Structural Information

Molecular Formula

C₁₂H₁₅NO₄

SMILES

CC(C)OC(=O)N(C1=CC=CC=C1)OC(=O)C

InChI

InChI=1S/C12H15NO4/c1-9(2)16-12(15)13(17-10(3)14)11-7-5-4-6-8-11/h4-9H,1-3H3

InChIKey

ODIGIKRIUKFKHP-UHFFFAOYSA-N

Compound name

(N-propan-2-yloxycarbonylanilino) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 38137
Patents: 237.10011 Da
Monoisotopic Mass: 2.6
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]+	238.107386	152.9
[M+Na]+	260.089328	158.2
[M-H]-	236.092834	157.8
[M+NH4]+	255.133933	170.7
[M+K]+	276.063268	159.5
[M+H-H2O]+	220.097370	145.9
[M+HCOO]-	282.098311	176.4
[M+CH3COO]-	296.113961	195.1
[M+Na-2H]-	258.074776	155.4
[M]+	237.09956142	156.6
[M]-	237.10065858	156.6

Literature stripe

literature stripe

Patent stripe

patents stripe