CID 52991926

4,5-diamino-2-(trifluoromethyl)benzonitrile

Structural Information

Molecular Formula
C8H6F3N3
SMILES
C1=C(C(=CC(=C1N)N)C(F)(F)F)C#N
InChI
InChI=1S/C8H6F3N3/c9-8(10,11)5-2-7(14)6(13)1-4(5)3-12/h1-2H,13-14H2
InChIKey
QOLBUVFKKIJTSI-UHFFFAOYSA-N
Compound name
4,5-diamino-2-(trifluoromethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

201.05138 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.05866 145.0
[M+Na]+ 224.04060 153.5
[M+NH4]+ 219.08520 147.3
[M+K]+ 240.01454 145.6
[M-H]- 200.04410 135.9
[M+Na-2H]- 222.02605 146.2
[M]+ 201.05083 142.6
[M]- 201.05193 142.6
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