CID 54374632

2751620-80-9

Structural Information

Molecular Formula
C6H6F3N3
SMILES
C1=CN=C(C(=C1N)N)C(F)(F)F
InChI
InChI=1S/C6H6F3N3/c7-6(8,9)5-4(11)3(10)1-2-12-5/h1-2H,11H2,(H2,10,12)
InChIKey
UVPXDGMMAFWHMJ-UHFFFAOYSA-N
Compound name
2-(trifluoromethyl)pyridine-3,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

86
Patents

177.05138 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.05866 131.6
[M+Na]+ 200.04060 141.2
[M-H]- 176.04410 129.9
[M+NH4]+ 195.08520 149.8
[M+K]+ 216.01454 138.1
[M+H-H2O]+ 160.04864 123.0
[M+HCOO]- 222.04958 151.8
[M+CH3COO]- 236.06523 183.6
[M+Na-2H]- 198.02605 137.3
[M]+ 177.05083 124.0
[M]- 177.05193 124.0
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