CID 2775772

2-nitro-4-(trifluoromethoxy)aniline

Structural Information

Molecular Formula
C7H5F3N2O3
SMILES
C1=CC(=C(C=C1OC(F)(F)F)[N+](=O)[O-])N
InChI
InChI=1S/C7H5F3N2O3/c8-7(9,10)15-4-1-2-5(11)6(3-4)12(13)14/h1-3H,11H2
InChIKey
YCGFVAPIBALHRT-UHFFFAOYSA-N
Compound name
2-nitro-4-(trifluoromethoxy)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

538
Patents

222.02522 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.032496 136.4
[M+Na]+ 245.014438 145.0
[M-H]- 221.017944 136.5
[M+NH4]+ 240.059043 153.6
[M+K]+ 260.988378 139.0
[M+H-H2O]+ 205.022480 133.0
[M+HCOO]- 267.023421 158.7
[M+CH3COO]- 281.039071 182.7
[M+Na-2H]- 242.999886 144.0
[M]+ 222.02467142 130.8
[M]- 222.02576858 130.8
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