CID 2773227

2,5-bis(trifluoromethyl)phenylacetonitrile

Structural Information

Molecular Formula
C10H5F6N
SMILES
C1=CC(=C(C=C1C(F)(F)F)CC#N)C(F)(F)F
InChI
InChI=1S/C10H5F6N/c11-9(12,13)7-1-2-8(10(14,15)16)6(5-7)3-4-17/h1-2,5H,3H2
InChIKey
PMNBXHKKVPKJER-UHFFFAOYSA-N
Compound name
2-[2,5-bis(trifluoromethyl)phenyl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

253.03262 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.03990 143.8
[M+Na]+ 276.02184 154.9
[M-H]- 252.02534 140.2
[M+NH4]+ 271.06644 159.1
[M+K]+ 291.99578 151.0
[M+H-H2O]+ 236.02988 127.7
[M+HCOO]- 298.03082 155.8
[M+CH3COO]- 312.04647 205.2
[M+Na-2H]- 274.00729 147.5
[M]+ 253.03207 131.6
[M]- 253.03317 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