CID 10974

Isobutyl nitrate

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C4H9NO3/c1-4(2)3-8-5(6)7/h4H,3H2,1-2H3

InChIKey

LNNXFUZKZLXPOF-UHFFFAOYSA-N

Compound name

2-methylpropyl nitrate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 639
Patents: 119.05824 Da
Monoisotopic Mass: 1.8
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]+	120.06552	120.8
[M+Na]+	142.04746	131.7
[M+NH4]+	137.09206	128.7
[M+K]+	158.02140	130.0
[M-H]-	118.05096	121.3
[M+Na-2H]-	140.03291	124.5
[M]+	119.05769	122.2
[M]-	119.05879	122.2

Literature stripe

literature stripe

Patent stripe

patents stripe