CID 3047642

63867-70-9

Structural Information

Molecular Formula

C₁₄H₁₈N₂O₄

SMILES

CC1=CC(=CC(=C1[N+](=O)[O-])C)OC(=O)N2CCCCC2

InChI

InChI=1S/C14H18N2O4/c1-10-8-12(9-11(2)13(10)16(18)19)20-14(17)15-6-4-3-5-7-15/h8-9H,3-7H2,1-2H3

InChIKey

LFBFQFBQSDLVKV-UHFFFAOYSA-N

Compound name

(3,5-dimethyl-4-nitrophenyl) piperidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 278.12665 Da
Monoisotopic Mass: 3.1
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]+	279.133926	163.1
[M+Na]+	301.115868	167.8
[M-H]-	277.119374	168.0
[M+NH4]+	296.160473	176.7
[M+K]+	317.089808	161.8
[M+H-H2O]+	261.123910	159.4
[M+HCOO]-	323.124851	182.5
[M+CH3COO]-	337.140501	193.2
[M+Na-2H]-	299.101316	166.4
[M]+	278.12610142	159.7
[M]-	278.12719858	159.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe