CID 53400470

1247690-29-4

Structural Information

Molecular Formula
C9H5ClF3N
SMILES
C1=CC(=CC(=C1)C(F)(F)F)C(C#N)Cl
InChI
InChI=1S/C9H5ClF3N/c10-8(5-14)6-2-1-3-7(4-6)9(11,12)13/h1-4,8H
InChIKey
KGEOOJNIPYMDFK-UHFFFAOYSA-N
Compound name
2-chloro-2-[3-(trifluoromethyl)phenyl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

219.00626 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.01354 138.9
[M+Na]+ 241.99548 150.2
[M-H]- 217.99898 138.7
[M+NH4]+ 237.04008 156.3
[M+K]+ 257.96942 145.1
[M+H-H2O]+ 202.00352 125.7
[M+HCOO]- 264.00446 150.7
[M+CH3COO]- 278.02011 198.0
[M+Na-2H]- 239.98093 143.4
[M]+ 219.00571 131.6
[M]- 219.00681 131.6
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