CID 36733

Promacyl

Structural Information

Molecular Formula

C₁₆H₂₃NO₃

SMILES

CCCC(=O)CNC(=O)OC1=CC(=CC(=C1)C(C)C)C

InChI

InChI=1S/C16H23NO3/c1-5-6-14(18)10-17-16(19)20-15-8-12(4)7-13(9-15)11(2)3/h7-9,11H,5-6,10H2,1-4H3,(H,17,19)

InChIKey

GGRLUNQHANDPSC-UHFFFAOYSA-N

Compound name

(3-methyl-5-propan-2-ylphenyl) N-(2-oxopentyl)carbamate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 3351
Patents: 277.1678 Da
Monoisotopic Mass: 3.7
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]+	278.175076	167.4
[M+Na]+	300.157018	172.6
[M-H]-	276.160524	170.7
[M+NH4]+	295.201623	183.4
[M+K]+	316.130958	171.0
[M+H-H2O]+	260.165060	160.5
[M+HCOO]-	322.166001	188.7
[M+CH3COO]-	336.181651	205.3
[M+Na-2H]-	298.142466	167.1
[M]+	277.16725142	170.7
[M]-	277.16834858	170.7

Literature stripe

literature stripe

Patent stripe

patents stripe