CID 13405086

4-chloro-3-(trifluoromethoxy)aniline

Structural Information

Molecular Formula
C7H5ClF3NO
SMILES
C1=CC(=C(C=C1N)OC(F)(F)F)Cl
InChI
InChI=1S/C7H5ClF3NO/c8-5-2-1-4(12)3-6(5)13-7(9,10)11/h1-3H,12H2
InChIKey
RWTSQATWCKAOBB-UHFFFAOYSA-N
Compound name
4-chloro-3-(trifluoromethoxy)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

211.00117 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.00845 135.4
[M+Na]+ 233.99039 146.1
[M-H]- 209.99389 135.4
[M+NH4]+ 229.03499 155.0
[M+K]+ 249.96433 141.9
[M+H-H2O]+ 193.99843 128.6
[M+HCOO]- 255.99937 152.0
[M+CH3COO]- 270.01502 185.5
[M+Na-2H]- 231.97584 141.0
[M]+ 211.00062 133.0
[M]- 211.00172 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