CID 17750707

4-chloro-3-(trifluoromethoxy)benzonitrile

Structural Information

Molecular Formula
C8H3ClF3NO
SMILES
C1=CC(=C(C=C1C#N)OC(F)(F)F)Cl
InChI
InChI=1S/C8H3ClF3NO/c9-6-2-1-5(4-13)3-7(6)14-8(10,11)12/h1-3H
InChIKey
ODWSOYAYOGSZIG-UHFFFAOYSA-N
Compound name
4-chloro-3-(trifluoromethoxy)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

220.98552 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.99280 135.9
[M+Na]+ 243.97474 148.6
[M-H]- 219.97824 136.2
[M+NH4]+ 239.01934 153.6
[M+K]+ 259.94868 144.0
[M+H-H2O]+ 203.98278 123.0
[M+HCOO]- 265.98372 149.2
[M+CH3COO]- 279.99937 197.4
[M+Na-2H]- 241.96019 141.5
[M]+ 220.98497 130.5
[M]- 220.98607 130.5
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