CID 2736117

2,4-bis(trifluoromethyl)benzonitrile

Structural Information

Molecular Formula
C9H3F6N
SMILES
C1=CC(=C(C=C1C(F)(F)F)C(F)(F)F)C#N
InChI
InChI=1S/C9H3F6N/c10-8(11,12)6-2-1-5(4-16)7(3-6)9(13,14)15/h1-3H
InChIKey
RQKXUWGXSNMDDS-UHFFFAOYSA-N
Compound name
2,4-bis(trifluoromethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

239.01697 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.02425 139.6
[M+Na]+ 262.00619 151.1
[M-H]- 238.00969 136.3
[M+NH4]+ 257.05079 155.5
[M+K]+ 277.98013 147.5
[M+H-H2O]+ 222.01423 123.8
[M+HCOO]- 284.01517 152.0
[M+CH3COO]- 298.03082 202.5
[M+Na-2H]- 259.99164 143.9
[M]+ 239.01642 127.1
[M]- 239.01752 127.1
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