CID 5908742

(1e)-3,3,3-trifluoro-1-nitroprop-1-ene

Structural Information

Molecular Formula

C₃H₂F₃NO₂

SMILES

C(=C/[N+](=O)[O-])\C(F)(F)F

InChI

InChI=1S/C3H2F3NO2/c4-3(5,6)1-2-7(8)9/h1-2H/b2-1+

InChIKey

FCKHHHXXJZMXBH-OWOJBTEDSA-N

Compound name

(E)-3,3,3-trifluoro-1-nitroprop-1-ene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 79
Patents: 141.00377 Da
Monoisotopic Mass: 1.4
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]+	142.01105	118.3
[M+Na]+	163.99299	127.2
[M-H]-	139.99649	115.4
[M+NH4]+	159.03759	139.3
[M+K]+	179.96693	122.5
[M+H-H2O]+	124.00103	116.9
[M+HCOO]-	186.00197	140.1
[M+CH3COO]-	200.01762	165.4
[M+Na-2H]-	161.97844	127.1
[M]+	141.00322	112.5
[M]-	141.00432	112.5

Literature stripe

literature stripe

Patent stripe

patents stripe