CID 14430

Brn 0900768

Structural Information

Molecular Formula
C18H18F3N3O
SMILES
CN(C)CCN1C2=C(C=CC(=C2)C(F)(F)F)NC3=CC=CC=C3C1=O
InChI
InChI=1S/C18H18F3N3O/c1-23(2)9-10-24-16-11-12(18(19,20)21)7-8-15(16)22-14-6-4-3-5-13(14)17(24)25/h3-8,11,22H,9-10H2,1-2H3
InChIKey
NUMLEZZJLDPKGR-UHFFFAOYSA-N
Compound name
5-[2-(dimethylamino)ethyl]-3-(trifluoromethyl)-11H-benzo[b][1,4]benzodiazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.1402 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.14748 175.0
[M+Na]+ 372.12942 182.9
[M-H]- 348.13292 175.6
[M+NH4]+ 367.17402 187.1
[M+K]+ 388.10336 181.8
[M+H-H2O]+ 332.13746 165.0
[M+HCOO]- 394.13840 187.8
[M+CH3COO]- 408.15405 218.1
[M+Na-2H]- 370.11487 179.4
[M]+ 349.13965 169.7
[M]- 349.14075 169.7
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.