CID 10727433

20566-80-7

Structural Information

Molecular Formula
C8H3F3N2O2
SMILES
C1=C(C=C(C=C1C(F)(F)F)[N+](=O)[O-])C#N
InChI
InChI=1S/C8H3F3N2O2/c9-8(10,11)6-1-5(4-12)2-7(3-6)13(14)15/h1-3H
InChIKey
FSQINZQIPFZWKX-UHFFFAOYSA-N
Compound name
3-nitro-5-(trifluoromethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

216.01466 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.021936 141.0
[M+Na]+ 239.003878 151.4
[M-H]- 215.007384 141.0
[M+NH4]+ 234.048483 157.0
[M+K]+ 254.977818 145.2
[M+H-H2O]+ 199.011920 131.1
[M+HCOO]- 261.012861 158.9
[M+CH3COO]- 275.028511 193.3
[M+Na-2H]- 236.989326 147.4
[M]+ 216.01411142 131.3
[M]- 216.01520858 131.3
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