CID 93005

3-nitro-2-pentanol

Structural Information

Molecular Formula

C₅H₁₁NO₃

SMILES

CCC(C(C)O)[N+](=O)[O-]

InChI

InChI=1S/C5H11NO3/c1-3-5(4(2)7)6(8)9/h4-5,7H,3H2,1-2H3

InChIKey

CHOTTWGZEKCPHA-UHFFFAOYSA-N

Compound name

3-nitropentan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 164
Patents: 133.0739 Da
Monoisotopic Mass: 0.7
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	126.7
[M+Na]+	156.063118	132.8
[M-H]-	132.066624	125.8
[M+NH4]+	151.107723	147.2
[M+K]+	172.037058	129.4
[M+H-H2O]+	116.071160	127.1
[M+HCOO]-	178.072101	149.0
[M+CH3COO]-	192.087751	166.0
[M+Na-2H]-	154.048566	132.0
[M]+	133.07335142	124.8
[M]-	133.07444858	124.8

Literature stripe

literature stripe

Patent stripe

patents stripe