CID 9795680

152628-01-8

Structural Information

Molecular Formula

C₁₃H₁₆N₂O₅

SMILES

CCCC(=O)NC1=C(C=C(C=C1C)C(=O)OC)[N+](=O)[O-]

InChI

InChI=1S/C13H16N2O5/c1-4-5-11(16)14-12-8(2)6-9(13(17)20-3)7-10(12)15(18)19/h6-7H,4-5H2,1-3H3,(H,14,16)

InChIKey

IGCBUUTXGYCQAI-UHFFFAOYSA-N

Compound name

methyl 4-(butanoylamino)-3-methyl-5-nitrobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 38
Patents: 280.10593 Da
Monoisotopic Mass: 2.5
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]+	281.113206	161.4
[M+Na]+	303.095148	167.5
[M-H]-	279.098654	165.3
[M+NH4]+	298.139753	176.4
[M+K]+	319.069088	162.4
[M+H-H2O]+	263.103190	159.2
[M+HCOO]-	325.104131	185.7
[M+CH3COO]-	339.119781	197.4
[M+Na-2H]-	301.080596	164.7
[M]+	280.10538142	163.2
[M]-	280.10647858	163.2

Literature stripe

literature stripe

Patent stripe

patents stripe