CID 2734048

1-nitro-2,5-bis(trifluoromethyl)benzene

Structural Information

Molecular Formula
C8H3F6NO2
SMILES
C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C8H3F6NO2/c9-7(10,11)4-1-2-5(8(12,13)14)6(3-4)15(16)17/h1-3H
InChIKey
BZKVUOHHNCMTLH-UHFFFAOYSA-N
Compound name
2-nitro-1,4-bis(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

259.0068 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.01408 141.5
[M+Na]+ 281.99602 151.5
[M-H]- 257.99952 138.5
[M+NH4]+ 277.04062 157.9
[M+K]+ 297.96996 144.5
[M+H-H2O]+ 242.00406 136.4
[M+HCOO]- 304.00500 158.2
[M+CH3COO]- 318.02065 188.3
[M+Na-2H]- 279.98147 148.6
[M]+ 259.00625 132.3
[M]- 259.00735 132.3
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