CID 3617629

405-44-7

Structural Information

Molecular Formula

C₈H₅ClF₃NO₃

SMILES

C1=CC(=CC=C1[N+](=O)[O-])OC(C(F)Cl)(F)F

InChI

InChI=1S/C8H5ClF3NO3/c9-7(10)8(11,12)16-6-3-1-5(2-4-6)13(14)15/h1-4,7H

InChIKey

SPBBECFWSJDTDU-UHFFFAOYSA-N

Compound name

1-(2-chloro-1,1,2-trifluoroethoxy)-4-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 254.99101 Da
Monoisotopic Mass: 3.6
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]+	255.99829	143.2
[M+Na]+	277.98023	151.5
[M-H]-	253.98373	143.0
[M+NH4]+	273.02483	160.1
[M+K]+	293.95417	144.5
[M+H-H2O]+	237.98827	140.8
[M+HCOO]-	299.98921	159.4
[M+CH3COO]-	314.00486	185.9
[M+Na-2H]-	275.96568	149.9
[M]+	254.99046	141.1
[M]-	254.99156	141.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe