CID 10985

Isoamyl nitrate

Structural Information

Molecular Formula

C₅H₁₁NO₃

SMILES

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

InChI

InChI=1S/C5H11NO3/c1-5(2)3-4-9-6(7)8/h5H,3-4H2,1-2H3

InChIKey

NTHGIYFSMNNHSC-UHFFFAOYSA-N

Compound name

3-methylbutyl nitrate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 2033
Patents: 133.0739 Da
Monoisotopic Mass: 2.8
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]+	134.081176	126.8
[M+Na]+	156.063118	133.6
[M-H]-	132.066624	127.4
[M+NH4]+	151.107723	148.1
[M+K]+	172.037058	130.7
[M+H-H2O]+	116.071160	127.0
[M+HCOO]-	178.072101	151.6
[M+CH3COO]-	192.087751	168.2
[M+Na-2H]-	154.048566	133.9
[M]+	133.07335142	127.5
[M]-	133.07444858	127.5

Literature stripe

literature stripe

Patent stripe

patents stripe