CID 2756251

3-hydroxy-5-nitrobenzotrifluoride

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

354
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

No literature data available for this compound.

Patent stripe

patents stripe