CID 3068745

83736-68-9

Structural Information

Molecular Formula
C25H21F4N3O
SMILES
CN1C(CN=C(C2=CC=CC=C21)C3=CC=CC=C3F)CNC(=O)C4=CC=C(C=C4)C(F)(F)F
InChI
InChI=1S/C25H21F4N3O/c1-32-18(15-31-24(33)16-10-12-17(13-11-16)25(27,28)29)14-30-23(19-6-2-4-8-21(19)26)20-7-3-5-9-22(20)32/h2-13,18H,14-15H2,1H3,(H,31,33)
InChIKey
LOMWWLACDASCCW-UHFFFAOYSA-N
Compound name
N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-4-(trifluoromethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.16208 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.16936 205.3
[M+Na]+ 478.15130 212.4
[M-H]- 454.15480 209.4
[M+NH4]+ 473.19590 211.6
[M+K]+ 494.12524 209.5
[M+H-H2O]+ 438.15934 191.8
[M+HCOO]- 500.16028 217.2
[M+CH3COO]- 514.17593 211.9
[M+Na-2H]- 476.13675 206.3
[M]+ 455.16153 197.9
[M]- 455.16263 197.9
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

No patent data available for this compound.