CID 17912

2,3-dihydro-5-phenyl-7-(trifluoromethyl)-1h-1,4-benzodiazepine

Structural Information

Molecular Formula
C16H13F3N2
SMILES
C1CN=C(C2=C(N1)C=CC(=C2)C(F)(F)F)C3=CC=CC=C3
InChI
InChI=1S/C16H13F3N2/c17-16(18,19)12-6-7-14-13(10-12)15(21-9-8-20-14)11-4-2-1-3-5-11/h1-7,10,20H,8-9H2
InChIKey
UVIWKJUMUWEHQO-UHFFFAOYSA-N
Compound name
5-phenyl-7-(trifluoromethyl)-2,3-dihydro-1H-1,4-benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

290.1031 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.11038 159.0
[M+Na]+ 313.09232 166.4
[M-H]- 289.09582 160.0
[M+NH4]+ 308.13692 171.4
[M+K]+ 329.06626 164.0
[M+H-H2O]+ 273.10036 148.9
[M+HCOO]- 335.10130 172.1
[M+CH3COO]- 349.11695 168.5
[M+Na-2H]- 311.07777 165.2
[M]+ 290.10255 149.9
[M]- 290.10365 149.9
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