CID 3014014

1548-61-4

Structural Information

Molecular Formula
C7H4F3NO3
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])C(F)(F)F)O
InChI
InChI=1S/C7H4F3NO3/c8-7(9,10)5-3-4(11(13)14)1-2-6(5)12/h1-3,12H
InChIKey
GWGZFNRFNIXCGH-UHFFFAOYSA-N
Compound name
4-nitro-2-(trifluoromethyl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

279
Patents

207.01433 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.02161 132.8
[M+Na]+ 230.00355 142.0
[M-H]- 206.00705 132.2
[M+NH4]+ 225.04815 150.6
[M+K]+ 245.97749 135.6
[M+H-H2O]+ 190.01159 130.2
[M+HCOO]- 252.01253 153.3
[M+CH3COO]- 266.02818 175.9
[M+Na-2H]- 227.98900 140.7
[M]+ 207.01378 127.2
[M]- 207.01488 127.2
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