CID 697932

4'-nitrobenzo-12-crown-4

Structural Information

Molecular Formula

C₁₂H₁₅NO₆

SMILES

C1COCCOC2=C(C=CC(=C2)[N+](=O)[O-])OCCO1

InChI

InChI=1S/C12H15NO6/c14-13(15)10-1-2-11-12(9-10)19-8-6-17-4-3-16-5-7-18-11/h1-2,9H,3-8H2

InChIKey

UUQRTEFANVWPTD-UHFFFAOYSA-N

Compound name

14-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 16
Patents: 269.08994 Da
Monoisotopic Mass: 0.4
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]+	270.097216	154.8
[M+Na]+	292.079158	158.6
[M-H]-	268.082664	159.1
[M+NH4]+	287.123763	162.6
[M+K]+	308.053098	158.8
[M+H-H2O]+	252.087200	156.2
[M+HCOO]-	314.088141	170.6
[M+CH3COO]-	328.103791	183.7
[M+Na-2H]-	290.064606	165.0
[M]+	269.08939142	150.8
[M]-	269.09048858	150.8

Literature stripe

literature stripe

Patent stripe

patents stripe