CID 2760779

306934-70-3

Structural Information

Molecular Formula
C11H14F3N3
SMILES
C1CNCCN(C1)C2=NC=C(C=C2)C(F)(F)F
InChI
InChI=1S/C11H14F3N3/c12-11(13,14)9-2-3-10(16-8-9)17-6-1-4-15-5-7-17/h2-3,8,15H,1,4-7H2
InChIKey
IBMSHQVIAUTKDL-UHFFFAOYSA-N
Compound name
1-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

245.11398 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.121256 146.1
[M+Na]+ 268.103198 150.9
[M-H]- 244.106704 144.1
[M+NH4]+ 263.147803 157.4
[M+K]+ 284.077138 150.7
[M+H-H2O]+ 228.111240 134.3
[M+HCOO]- 290.112181 156.8
[M+CH3COO]- 304.127831 190.0
[M+Na-2H]- 266.088646 150.6
[M]+ 245.11343142 133.6
[M]- 245.11452858 133.6
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