CID 223086

2-nitro-3-(trifluoromethyl)aniline

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

97
Patents

206.03032 Da
Monoisotopic Mass

2.5
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

literature stripe

Patent stripe

patents stripe