CID 198957

Bayer 31757

Structural Information

Molecular Formula
C13H8ClF3N2O2
SMILES
C1=CC(=CC=C1NC2=CC(=C(C=C2)C(F)(F)F)[N+](=O)[O-])Cl
InChI
InChI=1S/C13H8ClF3N2O2/c14-8-1-3-9(4-2-8)18-10-5-6-11(13(15,16)17)12(7-10)19(20)21/h1-7,18H
InChIKey
IWKCJXKVMRTEEJ-UHFFFAOYSA-N
Compound name
N-(4-chlorophenyl)-3-nitro-4-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.02264 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.02992 162.5
[M+Na]+ 339.01186 171.0
[M-H]- 315.01536 165.5
[M+NH4]+ 334.05646 176.7
[M+K]+ 354.98580 161.2
[M+H-H2O]+ 299.01990 158.1
[M+HCOO]- 361.02084 179.9
[M+CH3COO]- 375.03649 200.2
[M+Na-2H]- 336.99731 169.0
[M]+ 316.02209 159.1
[M]- 316.02319 159.1
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

No patent data available for this compound.