CID 162064

42874-63-5

Structural Information

Molecular Formula
C13H7ClF3NO4
SMILES
C1=CC(=C(C=C1C(F)(F)F)Cl)OC2=CC(=C(C=C2)[N+](=O)[O-])O
InChI
InChI=1S/C13H7ClF3NO4/c14-9-5-7(13(15,16)17)1-4-12(9)22-8-2-3-10(18(20)21)11(19)6-8/h1-6,19H
InChIKey
WYTRKEWETULQOA-UHFFFAOYSA-N
Compound name
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

67
Patents

333.00156 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.00884 164.2
[M+Na]+ 355.99078 173.7
[M-H]- 331.99428 166.5
[M+NH4]+ 351.03538 177.6
[M+K]+ 371.96472 164.5
[M+H-H2O]+ 315.99882 160.4
[M+HCOO]- 377.99976 179.6
[M+CH3COO]- 392.01541 198.1
[M+Na-2H]- 353.97623 169.8
[M]+ 333.00101 162.9
[M]- 333.00211 162.9
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