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

35
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 140.1
[M+Na]+ 224.04060 150.7
[M-H]- 200.04410 139.5
[M+NH4]+ 219.08520 156.6
[M+K]+ 240.01454 147.6
[M+H-H2O]+ 184.04864 126.0
[M+HCOO]- 246.04958 157.5
[M+CH3COO]- 260.06523 200.9
[M+Na-2H]- 222.02605 143.3
[M]+ 201.05083 128.4
[M]- 201.05193 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