CID 139072

88235-25-0

Structural Information

Molecular Formula

C₁₂H₁₄N₄O₅

SMILES

C1=C(C2=NON=C2C(=C1)[N+](=O)[O-])NCCCCCC(=O)O

InChI

InChI=1S/C12H14N4O5/c17-10(18)4-2-1-3-7-13-8-5-6-9(16(19)20)12-11(8)14-21-15-12/h5-6,13H,1-4,7H2,(H,17,18)

InChIKey

DJFNQJJTTPMBIL-UHFFFAOYSA-N

Compound name

6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 12
References: 1289
Patents: 294.0964 Da
Monoisotopic Mass: 1.6
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]+	295.10368	161.5
[M+Na]+	317.08562	168.1
[M-H]-	293.08912	163.3
[M+NH4]+	312.13022	173.7
[M+K]+	333.05956	162.2
[M+H-H2O]+	277.09366	157.8
[M+HCOO]-	339.09460	183.9
[M+CH3COO]-	353.11025	195.0
[M+Na-2H]-	315.07107	170.3
[M]+	294.09585	164.5
[M]-	294.09695	164.5

Literature stripe

literature stripe

Patent stripe

patents stripe