CID 26596607

5-chloro-2-nitro-4-(trifluoromethoxy)aniline

Structural Information

Molecular Formula
C7H4ClF3N2O3
SMILES
C1=C(C(=CC(=C1Cl)OC(F)(F)F)[N+](=O)[O-])N
InChI
InChI=1S/C7H4ClF3N2O3/c8-3-1-4(12)5(13(14)15)2-6(3)16-7(9,10)11/h1-2H,12H2
InChIKey
NFVAJIPVDHPZKP-UHFFFAOYSA-N
Compound name
5-chloro-2-nitro-4-(trifluoromethoxy)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

255.98625 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.993526 142.6
[M+Na]+ 278.975468 152.5
[M-H]- 254.978974 142.6
[M+NH4]+ 274.020073 159.5
[M+K]+ 294.949408 144.8
[M+H-H2O]+ 238.983510 140.4
[M+HCOO]- 300.984451 160.4
[M+CH3COO]- 315.000101 187.7
[M+Na-2H]- 276.960916 149.0
[M]+ 255.98570142 139.5
[M]- 255.98679858 139.5
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