CID 13553

926-42-1

Structural Information

Molecular Formula

C₅H₁₁NO₃

SMILES

CC(C)(C)CO[N+](=O)[O-]

InChI

InChI=1S/C5H11NO3/c1-5(2,3)4-9-6(7)8/h4H2,1-3H3

InChIKey

YJGBGWFCCCQXIM-UHFFFAOYSA-N

Compound name

2,2-dimethylpropyl nitrate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 57
Patents: 133.0739 Da
Monoisotopic Mass: 2.2
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]+	134.08118	125.9
[M+Na]+	156.06312	133.5
[M-H]-	132.06662	126.9
[M+NH4]+	151.10772	147.6
[M+K]+	172.03706	130.6
[M+H-H2O]+	116.07116	126.9
[M+HCOO]-	178.07210	150.3
[M+CH3COO]-	192.08775	166.9
[M+Na-2H]-	154.04857	135.4
[M]+	133.07335	126.8
[M]-	133.07445	126.8

Literature stripe

literature stripe

Patent stripe

patents stripe