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

32
Patents

222.02522 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.032496 135.9
[M+Na]+ 245.014438 145.0
[M-H]- 221.017944 135.0
[M+NH4]+ 240.059043 152.7
[M+K]+ 260.988378 138.2
[M+H-H2O]+ 205.022480 133.0
[M+HCOO]- 267.023421 156.8
[M+CH3COO]- 281.039071 181.2
[M+Na-2H]- 242.999886 142.5
[M]+ 222.02467142 128.8
[M]- 222.02576858 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

literature stripe

Patent stripe

patents stripe