CID 25816

13268-96-7

Structural Information

Molecular Formula

C₁₁H₁₃N₃O₆

SMILES

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

InChI

InChI=1S/C11H13N3O6/c1-11(2,3)7-4-6(13(16)17)5-8(14(18)19)9(7)20-10(12)15/h4-5H,1-3H3,(H2,12,15)

InChIKey

WSEKTAKGWNNHMA-UHFFFAOYSA-N

Compound name

(2-tert-butyl-4,6-dinitrophenyl) carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 283.08044 Da
Monoisotopic Mass: 2.4
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]+	284.087716	158.8
[M+Na]+	306.069658	164.5
[M-H]-	282.073164	162.5
[M+NH4]+	301.114263	183.6
[M+K]+	322.043598	155.7
[M+H-H2O]+	266.077700	161.6
[M+HCOO]-	328.078641	196.6
[M+CH3COO]-	342.094291	190.7
[M+Na-2H]-	304.055106	166.5
[M]+	283.07989142	156.6
[M]-	283.08098858	156.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.