CID 66261

Propatyl nitrate

Structural Information

Molecular Formula

C₆H₁₁N₃O₉

SMILES

CCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-]

InChI

InChI=1S/C6H11N3O9/c1-2-6(3-16-7(10)11,4-17-8(12)13)5-18-9(14)15/h2-5H2,1H3

InChIKey

YZZCJYJBCUJISI-UHFFFAOYSA-N

Compound name

2,2-bis(nitrooxymethyl)butyl nitrate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 5
References: 3556
Patents: 269.04953 Da
Monoisotopic Mass: 2.0
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]+	270.05681	161.1
[M+Na]+	292.03875	166.6
[M+NH4]+	287.08335	170.0
[M+K]+	308.01269	177.0
[M-H]-	268.04225	157.7
[M+Na-2H]-	290.02420	159.9
[M]+	269.04898	163.2
[M]-	269.05008	163.2

Literature stripe

literature stripe

Patent stripe

patents stripe