CID 20163306

1-chloro-2-fluoro-4-nitro-5-(trifluoromethyl)benzene

Structural Information

Molecular Formula
C7H2ClF4NO2
SMILES
C1=C(C(=CC(=C1Cl)F)[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C7H2ClF4NO2/c8-4-1-3(7(10,11)12)6(13(14)15)2-5(4)9/h1-2H
InChIKey
BNRUORLMVKXHTL-UHFFFAOYSA-N
Compound name
1-chloro-2-fluoro-4-nitro-5-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

242.97102 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.97830 137.4
[M+Na]+ 265.96024 148.5
[M-H]- 241.96374 136.7
[M+NH4]+ 261.00484 155.5
[M+K]+ 281.93418 140.3
[M+H-H2O]+ 225.96828 134.9
[M+HCOO]- 287.96922 153.6
[M+CH3COO]- 301.98487 184.6
[M+Na-2H]- 263.94569 143.8
[M]+ 242.97047 133.6
[M]- 242.97157 133.6
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

patents stripe