CID 39760

50691-94-6

Structural Information

Molecular Formula
C24H18ClN3O
SMILES
C1=CC=C(C=C1)C2=N[C@H](C(=O)NC3=C2C=C(C=C3)Cl)CC4=CNC5=CC=CC=C54
InChI
InChI=1S/C24H18ClN3O/c25-17-10-11-21-19(13-17)23(15-6-2-1-3-7-15)27-22(24(29)28-21)12-16-14-26-20-9-5-4-8-18(16)20/h1-11,13-14,22,26H,12H2,(H,28,29)/t22-/m0/s1
InChIKey
OAAIQFQHSUFGKD-QFIPXVFZSA-N
Compound name
(3S)-7-chloro-3-(1H-indol-3-ylmethyl)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

399.11383 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.12111 198.9
[M+Na]+ 422.10305 215.2
[M+NH4]+ 417.14765 206.3
[M+K]+ 438.07699 207.4
[M-H]- 398.10655 204.2
[M+Na-2H]- 420.08850 207.1
[M]+ 399.11328 203.3
[M]- 399.11438 203.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe