CID 3068739

83736-64-5

Structural Information

Molecular Formula
C25H21FN4O
SMILES
CN1C(CN=C(C2=CC=CC=C21)C3=CC=CC=C3F)CNC(=O)C4=CC=C(C=C4)C#N
InChI
InChI=1S/C25H21FN4O/c1-30-19(16-29-25(31)18-12-10-17(14-27)11-13-18)15-28-24(20-6-2-4-8-22(20)26)21-7-3-5-9-23(21)30/h2-13,19H,15-16H2,1H3,(H,29,31)
InChIKey
UMMIMUYROSEAKF-UHFFFAOYSA-N
Compound name
4-cyano-N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

412.16995 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.17723 203.8
[M+Na]+ 435.15917 212.2
[M-H]- 411.16267 208.4
[M+NH4]+ 430.20377 210.1
[M+K]+ 451.13311 207.0
[M+H-H2O]+ 395.16721 186.2
[M+HCOO]- 457.16815 216.5
[M+CH3COO]- 471.18380 209.6
[M+Na-2H]- 433.14462 204.1
[M]+ 412.16940 194.5
[M]- 412.17050 194.5
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

patents stripe