CID 23339946

1,2-dichloro-5-nitro-3-(trifluoromethyl)benzene

Structural Information

Molecular Formula
C7H2Cl2F3NO2
SMILES
C1=C(C=C(C(=C1C(F)(F)F)Cl)Cl)[N+](=O)[O-]
InChI
InChI=1S/C7H2Cl2F3NO2/c8-5-2-3(13(14)15)1-4(6(5)9)7(10,11)12/h1-2H
InChIKey
DPOBIBPWXIPEHF-UHFFFAOYSA-N
Compound name
1,2-dichloro-5-nitro-3-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

258.94147 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.94875 141.6
[M+Na]+ 281.93069 152.5
[M-H]- 257.93419 141.3
[M+NH4]+ 276.97529 159.3
[M+K]+ 297.90463 143.6
[M+H-H2O]+ 241.93873 140.8
[M+HCOO]- 303.93967 153.7
[M+CH3COO]- 317.95532 186.5
[M+Na-2H]- 279.91614 147.5
[M]+ 258.94092 140.1
[M]- 258.94202 140.1
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