CID 364301

Nsc630318

Structural Information

Molecular Formula

C₁₆H₁₇NO₃

SMILES

CCCNC(=O)C1=CC2=CC=CC=C2C=C1C(=O)OC

InChI

InChI=1S/C16H17NO3/c1-3-8-17-15(18)13-9-11-6-4-5-7-12(11)10-14(13)16(19)20-2/h4-7,9-10H,3,8H2,1-2H3,(H,17,18)

InChIKey

UGYSKLCFHZSDRU-UHFFFAOYSA-N

Compound name

methyl 3-(propylcarbamoyl)naphthalene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 271.12085 Da
Monoisotopic Mass: 3.2
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]+	272.128126	161.9
[M+Na]+	294.110068	168.6
[M-H]-	270.113574	166.3
[M+NH4]+	289.154673	179.0
[M+K]+	310.084008	165.8
[M+H-H2O]+	254.118110	154.8
[M+HCOO]-	316.119051	184.0
[M+CH3COO]-	330.134701	201.9
[M+Na-2H]-	292.095516	166.2
[M]+	271.12030142	164.6
[M]-	271.12139858	164.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.