CID 10420252

4-bromobutyl nitrate

Structural Information

Molecular Formula

C₄H₈BrNO₃

SMILES

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

InChI

InChI=1S/C4H8BrNO3/c5-3-1-2-4-9-6(7)8/h1-4H2

InChIKey

IKDHVMDABUMCLO-UHFFFAOYSA-N

Compound name

4-bromobutyl nitrate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 161
Patents: 196.96877 Da
Monoisotopic Mass: 2.4
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]+	197.97605	134.6
[M+Na]+	219.95799	145.2
[M-H]-	195.96149	137.8
[M+NH4]+	215.00259	156.7
[M+K]+	235.93193	132.3
[M+H-H2O]+	179.96603	139.1
[M+HCOO]-	241.96697	157.8
[M+CH3COO]-	255.98262	175.6
[M+Na-2H]-	217.94344	144.0
[M]+	196.96822	154.3
[M]-	196.96932	154.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe