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

42
Patents

201.05138 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.058656 140.1
[M+Na]+ 224.040598 150.7
[M-H]- 200.044104 139.5
[M+NH4]+ 219.085203 156.6
[M+K]+ 240.014538 147.6
[M+H-H2O]+ 184.048640 126.0
[M+HCOO]- 246.049581 157.5
[M+CH3COO]- 260.065231 200.9
[M+Na-2H]- 222.026046 143.3
[M]+ 201.05083142 128.4
[M]- 201.05192858 128.4
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