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

31
Patents

255.98625 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.99353 142.6
[M+Na]+ 278.97547 152.5
[M-H]- 254.97897 142.6
[M+NH4]+ 274.02007 159.5
[M+K]+ 294.94941 144.8
[M+H-H2O]+ 238.98351 140.4
[M+HCOO]- 300.98445 160.4
[M+CH3COO]- 315.00010 187.7
[M+Na-2H]- 276.96092 149.0
[M]+ 255.98570 139.5
[M]- 255.98680 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