CID 9821

1-nitro-4-(trifluoromethyl)benzene

Structural Information

Molecular Formula
C7H4F3NO2
SMILES
C1=CC(=CC=C1C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C7H4F3NO2/c8-7(9,10)5-1-3-6(4-2-5)11(12)13/h1-4H
InChIKey
XKYLCLMYQDFGKO-UHFFFAOYSA-N
Compound name
1-nitro-4-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

413
Patents

191.01941 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.02669 130.3
[M+Na]+ 214.00863 139.1
[M-H]- 190.01213 130.7
[M+NH4]+ 209.05323 149.2
[M+K]+ 229.98257 133.1
[M+H-H2O]+ 174.01667 127.4
[M+HCOO]- 236.01761 152.1
[M+CH3COO]- 250.03326 175.6
[M+Na-2H]- 211.99408 139.0
[M]+ 191.01886 124.8
[M]- 191.01996 124.8
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