CID 16432754

3-nitro-4-trifluoromethylaniline

Structural Information

Molecular Formula
C7H5F3N2O2
SMILES
C1=CC(=C(C=C1N)[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C7H5F3N2O2/c8-7(9,10)5-2-1-4(11)3-6(5)12(13)14/h1-3H,11H2
InChIKey
ZDZNJYXHGWSWTN-UHFFFAOYSA-N
Compound name
3-nitro-4-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

113
Patents

206.03032 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.03760 133.3
[M+Na]+ 229.01954 142.1
[M-H]- 205.02304 133.4
[M+NH4]+ 224.06414 151.3
[M+K]+ 244.99348 135.6
[M+H-H2O]+ 189.02758 130.2
[M+HCOO]- 251.02852 155.5
[M+CH3COO]- 265.04417 180.6
[M+Na-2H]- 227.00499 140.8
[M]+ 206.02977 126.4
[M]- 206.03087 126.4
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