CID 44651

1-chloro-4-fluoro-1-nitrobutane

Structural Information

Molecular Formula

C₄H₇ClFNO₂

SMILES

C(CC([N+](=O)[O-])Cl)CF

InChI

InChI=1S/C4H7ClFNO2/c5-4(7(8)9)2-1-3-6/h4H,1-3H2

InChIKey

SOHRFVDFMDQUNT-UHFFFAOYSA-N

Compound name

1-chloro-4-fluoro-1-nitrobutane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 155.01494 Da
Monoisotopic Mass: 1.8
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]+	156.02222	127.0
[M+Na]+	178.00416	134.6
[M-H]-	154.00766	125.8
[M+NH4]+	173.04876	148.0
[M+K]+	193.97810	129.2
[M+H-H2O]+	138.01220	127.6
[M+HCOO]-	200.01314	146.2
[M+CH3COO]-	214.02879	169.9
[M+Na-2H]-	175.98961	133.3
[M]+	155.01439	126.5
[M]-	155.01549	126.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.