CID 171008690

1-chloro-3-(chloromethyl)-2-fluoro-5-nitrobenzene

Structural Information

Molecular Formula
C7H4Cl2FNO2
SMILES
C1=C(C=C(C(=C1CCl)F)Cl)[N+](=O)[O-]
InChI
InChI=1S/C7H4Cl2FNO2/c8-3-4-1-5(11(12)13)2-6(9)7(4)10/h1-2H,3H2
InChIKey
NOGZMZBVWNJLSQ-UHFFFAOYSA-N
Compound name
1-chloro-3-(chloromethyl)-2-fluoro-5-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.96031 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.96759 138.8
[M+Na]+ 245.94953 149.1
[M-H]- 221.95303 140.7
[M+NH4]+ 240.99413 157.9
[M+K]+ 261.92347 140.6
[M+H-H2O]+ 205.95757 139.3
[M+HCOO]- 267.95851 154.3
[M+CH3COO]- 281.97416 181.4
[M+Na-2H]- 243.93498 144.5
[M]+ 222.95976 140.0
[M]- 222.96086 140.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.