CID 76998

1,4-butanediol, dinitrate

Structural Information

Molecular Formula

C₄H₈N₂O₆

SMILES

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

InChI

InChI=1S/C4H8N2O6/c7-5(8)11-3-1-2-4-12-6(9)10/h1-4H2

InChIKey

QELUAJBXJAWSRC-UHFFFAOYSA-N

Compound name

4-nitrooxybutyl nitrate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 243
Patents: 180.03824 Da
Monoisotopic Mass: 1.5
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]+	181.04552	136.4
[M+Na]+	203.02746	142.3
[M-H]-	179.03096	136.8
[M+NH4]+	198.07206	165.4
[M+K]+	219.00140	135.5
[M+H-H2O]+	163.03550	140.1
[M+HCOO]-	225.03644	180.5
[M+CH3COO]-	239.05209	169.4
[M+Na-2H]-	201.01291	146.1
[M]+	180.03769	137.0
[M]-	180.03879	137.0

Literature stripe

literature stripe

Patent stripe

patents stripe