CID 2780698

5-(trifluoromethyl)-2,3-dihydro-1h-1,4-diazepine

Structural Information

Molecular Formula
C6H7F3N2
SMILES
C1CN=CC=C(N1)C(F)(F)F
InChI
InChI=1S/C6H7F3N2/c7-6(8,9)5-1-2-10-3-4-11-5/h1-2,11H,3-4H2
InChIKey
BTSAQDCLUZDSOR-UHFFFAOYSA-N
Compound name
7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

6
Patents

164.05614 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.06342 119.7
[M+Na]+ 187.04536 125.9
[M-H]- 163.04886 116.8
[M+NH4]+ 182.08996 135.7
[M+K]+ 203.01930 127.7
[M+H-H2O]+ 147.05340 110.9
[M+HCOO]- 209.05434 134.7
[M+CH3COO]- 223.06999 175.7
[M+Na-2H]- 185.03081 127.2
[M]+ 164.05559 109.6
[M]- 164.05669 109.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe