CID 23444988

3-chloro-5-(trifluoromethoxy)aniline

Structural Information

Molecular Formula
C7H5ClF3NO
SMILES
C1=C(C=C(C=C1OC(F)(F)F)Cl)N
InChI
InChI=1S/C7H5ClF3NO/c8-4-1-5(12)3-6(2-4)13-7(9,10)11/h1-3H,12H2
InChIKey
LGCOAKFQLUXQAB-UHFFFAOYSA-N
Compound name
3-chloro-5-(trifluoromethoxy)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

80
Patents

211.00117 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.008446 135.4
[M+Na]+ 233.990388 146.1
[M-H]- 209.993894 135.4
[M+NH4]+ 229.034993 155.0
[M+K]+ 249.964328 141.9
[M+H-H2O]+ 193.998430 128.6
[M+HCOO]- 255.999371 152.0
[M+CH3COO]- 270.015021 185.5
[M+Na-2H]- 231.975836 141.0
[M]+ 211.00062142 133.0
[M]- 211.00171858 133.0
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