CID 29541

19337-66-7

Structural Information

Molecular Formula
C16H13F3N2O
SMILES
C1CN=C(C2=C(N1)C=CC(=C2)OC(F)(F)F)C3=CC=CC=C3
InChI
InChI=1S/C16H13F3N2O/c17-16(18,19)22-12-6-7-14-13(10-12)15(21-9-8-20-14)11-4-2-1-3-5-11/h1-7,10,20H,8-9H2
InChIKey
PYWGKXMPEZETDF-UHFFFAOYSA-N
Compound name
5-phenyl-7-(trifluoromethoxy)-2,3-dihydro-1H-1,4-benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.098 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.10528 162.3
[M+Na]+ 329.08722 169.5
[M-H]- 305.09072 163.3
[M+NH4]+ 324.13182 174.0
[M+K]+ 345.06116 167.9
[M+H-H2O]+ 289.09526 152.0
[M+HCOO]- 351.09620 175.6
[M+CH3COO]- 365.11185 171.6
[M+Na-2H]- 327.07267 168.5
[M]+ 306.09745 154.5
[M]- 306.09855 154.5
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

No patent data available for this compound.