CID 2773843

3-chloro-4-(trifluoromethoxy)aniline

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

689
Patents

211.00117 Da
Monoisotopic Mass

3.2
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

literature stripe

Patent stripe

patents stripe