CID 46780317

2-amino-5-nitro-4-(trifluoromethyl)phenol

Structural Information

Molecular Formula
C7H5F3N2O3
SMILES
C1=C(C(=CC(=C1N)O)[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C7H5F3N2O3/c8-7(9,10)3-1-4(11)6(13)2-5(3)12(14)15/h1-2,13H,11H2
InChIKey
FKHIQXACMFXULG-UHFFFAOYSA-N
Compound name
2-amino-5-nitro-4-(trifluoromethyl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

30
Patents

222.02522 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.03250 135.9
[M+Na]+ 245.01444 145.0
[M-H]- 221.01794 135.0
[M+NH4]+ 240.05904 152.7
[M+K]+ 260.98838 138.2
[M+H-H2O]+ 205.02248 133.0
[M+HCOO]- 267.02342 156.8
[M+CH3COO]- 281.03907 181.2
[M+Na-2H]- 242.99989 142.5
[M]+ 222.02467 128.8
[M]- 222.02577 128.8
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.