CID 86679677

933994-01-5

Structural Information

Molecular Formula

C₃H₃F₂NO₂

SMILES

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

InChI

InChI=1S/C3H3F2NO2/c4-3(5)1-2-6(7)8/h1-3H/b2-1+

InChIKey

ZTGYBIKFESHPMQ-OWOJBTEDSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 123.01318 Da
Monoisotopic Mass: 1.2
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]+	124.02046	116.8
[M+Na]+	146.00240	124.9
[M-H]-	122.00590	115.0
[M+NH4]+	141.04700	138.4
[M+K]+	161.97634	120.7
[M+H-H2O]+	106.01044	115.8
[M+HCOO]-	168.01138	140.2
[M+CH3COO]-	182.02703	163.8
[M+Na-2H]-	143.98785	123.8
[M]+	123.01263	112.2
[M]-	123.01373	112.2

Literature stripe

literature stripe

Patent stripe

patents stripe