CID 5199605

22902-81-4

Structural Information

Molecular Formula
C9H5ClF3N
SMILES
C1=CC(=C(C(=C1)C(F)(F)F)Cl)CC#N
InChI
InChI=1S/C9H5ClF3N/c10-8-6(4-5-14)2-1-3-7(8)9(11,12)13/h1-3H,4H2
InChIKey
QQKIPJWEPDGSLQ-UHFFFAOYSA-N
Compound name
2-[2-chloro-3-(trifluoromethyl)phenyl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

219.00626 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.01354 137.8
[M+Na]+ 241.99548 150.2
[M-H]- 217.99898 137.9
[M+NH4]+ 237.04008 155.6
[M+K]+ 257.96942 144.8
[M+H-H2O]+ 202.00352 124.9
[M+HCOO]- 264.00446 150.6
[M+CH3COO]- 278.02011 198.3
[M+Na-2H]- 239.98093 142.9
[M]+ 219.00571 131.5
[M]- 219.00681 131.5
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