CID 245945

1799-97-9

Structural Information

Molecular Formula
C14H9ClF3NO3
SMILES
CC1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-])Cl
InChI
InChI=1S/C14H9ClF3NO3/c1-8-6-10(3-4-11(8)15)22-13-5-2-9(14(16,17)18)7-12(13)19(20)21/h2-7H,1H3
InChIKey
SXUKZUVAUOUEAF-UHFFFAOYSA-N
Compound name
1-(4-chloro-3-methylphenoxy)-2-nitro-4-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.0223 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.02958 166.8
[M+Na]+ 354.01152 176.5
[M-H]- 330.01502 170.2
[M+NH4]+ 349.05612 181.0
[M+K]+ 369.98546 167.2
[M+H-H2O]+ 314.01956 162.6
[M+HCOO]- 376.02050 183.0
[M+CH3COO]- 390.03615 201.6
[M+Na-2H]- 351.99697 171.8
[M]+ 331.02175 166.1
[M]- 331.02285 166.1
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.