CID 59386309

1,2,3-trifluoro-5-methyl-4-nitrobenzene

Structural Information

Molecular Formula
C7H4F3NO2
SMILES
CC1=CC(=C(C(=C1[N+](=O)[O-])F)F)F
InChI
InChI=1S/C7H4F3NO2/c1-3-2-4(8)5(9)6(10)7(3)11(12)13/h2H,1H3
InChIKey
KUVHAROVDXTOGN-UHFFFAOYSA-N
Compound name
1,2,3-trifluoro-5-methyl-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

191.01941 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.02669 129.0
[M+Na]+ 214.00863 140.1
[M-H]- 190.01213 130.1
[M+NH4]+ 209.05323 148.7
[M+K]+ 229.98257 133.7
[M+H-H2O]+ 174.01667 126.2
[M+HCOO]- 236.01761 152.3
[M+CH3COO]- 250.03326 179.5
[M+Na-2H]- 211.99408 134.8
[M]+ 191.01886 125.3
[M]- 191.01996 125.3
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