CID 101462198

933994-00-4

Structural Information

Molecular Formula

C₃H₂ClF₂NO₂

SMILES

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

InChI

InChI=1S/C3H2ClF2NO2/c4-3(5,6)1-2-7(8)9/h1-2H/b2-1+

InChIKey

KDGMJXVWZYLJAY-OWOJBTEDSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 156.97421 Da
Monoisotopic Mass: 1.7
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]+	157.98149	122.2
[M+Na]+	179.96343	131.3
[M-H]-	155.96693	120.3
[M+NH4]+	175.00803	143.3
[M+K]+	195.93737	125.1
[M+H-H2O]+	139.97147	122.7
[M+HCOO]-	201.97241	140.5
[M+CH3COO]-	215.98806	167.2
[M+Na-2H]-	177.94888	130.9
[M]+	156.97366	119.6
[M]-	156.97476	119.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.