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

39
Patents

191.01941 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.026686 129.0
[M+Na]+ 214.008628 140.1
[M-H]- 190.012134 130.1
[M+NH4]+ 209.053233 148.7
[M+K]+ 229.982568 133.7
[M+H-H2O]+ 174.016670 126.2
[M+HCOO]- 236.017611 152.3
[M+CH3COO]- 250.033261 179.5
[M+Na-2H]- 211.994076 134.8
[M]+ 191.01886142 125.3
[M]- 191.01995858 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