CID 73841

1466-48-4

Structural Information

Molecular Formula

C₁₀H₁₂N₄O₂

SMILES

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

InChI

InChI=1S/C10H12N4O2/c11-7-1-4-10(14(15)16,5-2-8-12)6-3-9-13/h1-6H2

InChIKey

MUPJJZVGSOUSFH-UHFFFAOYSA-N

Compound name

4-(2-cyanoethyl)-4-nitroheptanedinitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1260
Patents: 220.09602 Da
Monoisotopic Mass: 0.0
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]+	221.10330	172.2
[M+Na]+	243.08524	178.1
[M-H]-	219.08874	175.3
[M+NH4]+	238.12984	179.1
[M+K]+	259.05918	175.8
[M+H-H2O]+	203.09328	161.2
[M+HCOO]-	265.09422	177.5
[M+CH3COO]-	279.10987	234.6
[M+Na-2H]-	241.07069	171.4
[M]+	220.09547	164.6
[M]-	220.09657	164.6

Literature stripe

literature stripe

Patent stripe

patents stripe