CID 67851

2-chloro-3,5-dinitrobenzotrifluoride

Structural Information

Molecular Formula
C7H2ClF3N2O4
SMILES
C1=C(C=C(C(=C1C(F)(F)F)Cl)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C7H2ClF3N2O4/c8-6-4(7(9,10)11)1-3(12(14)15)2-5(6)13(16)17/h1-2H
InChIKey
RLXKADBMLQPLDV-UHFFFAOYSA-N
Compound name
2-chloro-1,5-dinitro-3-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

256
Patents

269.9655 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.97278 146.2
[M+Na]+ 292.95472 155.1
[M-H]- 268.95822 146.5
[M+NH4]+ 287.99932 161.5
[M+K]+ 308.92866 143.9
[M+H-H2O]+ 252.96276 148.7
[M+HCOO]- 314.96370 163.9
[M+CH3COO]- 328.97935 184.1
[M+Na-2H]- 290.94017 154.4
[M]+ 269.96495 142.2
[M]- 269.96605 142.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe