CID 9965968

57113-90-3

Structural Information

Molecular Formula

C₁₃H₁₆N₂O₆

SMILES

CC(C)(C)OC(=O)NC1=C(C=CC=C1[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C13H16N2O6/c1-13(2,3)21-12(17)14-10-8(11(16)20-4)6-5-7-9(10)15(18)19/h5-7H,1-4H3,(H,14,17)

InChIKey

VEDIIGMQOAWKGH-UHFFFAOYSA-N

Compound name

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 109
Patents: 296.10083 Da
Monoisotopic Mass: 2.7
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]+	297.10811	162.7
[M+Na]+	319.09005	172.0
[M+NH4]+	314.13465	167.2
[M+K]+	335.06399	172.3
[M-H]-	295.09355	163.1
[M+Na-2H]-	317.07550	165.7
[M]+	296.10028	163.6
[M]-	296.10138	163.6

Literature stripe

literature stripe

Patent stripe

patents stripe