CID 23235167

1,1,1-trifluoro-4-nitrobutane

Structural Information

Molecular Formula

C₄H₆F₃NO₂

SMILES

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

InChI

InChI=1S/C4H6F3NO2/c5-4(6,7)2-1-3-8(9)10/h1-3H2

InChIKey

HWSQUNJZNMYSDT-UHFFFAOYSA-N

Compound name

1,1,1-trifluoro-4-nitrobutane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 157.03506 Da
Monoisotopic Mass: 1.9
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]+	158.04234	125.5
[M+Na]+	180.02428	133.6
[M+NH4]+	175.06888	131.0
[M+K]+	195.99822	132.0
[M-H]-	156.02778	121.5
[M+Na-2H]-	178.00973	127.8
[M]+	157.03451	125.0
[M]-	157.03561	125.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe