CID 15186627

66382-22-7

Structural Information

Molecular Formula

C₁₃H₂₁N₃O₂

SMILES

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

InChI

InChI=1S/C13H21N3O2/c1-5-10(6-2)15-12-11(14)7-8(3)9(4)13(12)16(17)18/h7,10,15H,5-6,14H2,1-4H3

InChIKey

DKAAQXSIAFALQW-UHFFFAOYSA-N

Compound name

4,5-dimethyl-3-nitro-2-N-pentan-3-ylbenzene-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 3
Patents: 251.16338 Da
Monoisotopic Mass: 4.7
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]+	252.17066	158.5
[M+Na]+	274.15260	164.7
[M-H]-	250.15610	162.0
[M+NH4]+	269.19720	174.8
[M+K]+	290.12654	158.2
[M+H-H2O]+	234.16064	156.5
[M+HCOO]-	296.16158	183.2
[M+CH3COO]-	310.17723	199.1
[M+Na-2H]-	272.13805	161.1
[M]+	251.16283	157.0
[M]-	251.16393	157.0

Literature stripe

literature stripe

Patent stripe

patents stripe