CID 3068733

83736-54-3

Structural Information

Molecular Formula
C24H21Cl2N3O
SMILES
CN1C(CN=C(C2=CC=CC=C21)C3=CC=CC=C3)CNC(=O)C4=CC(=C(C=C4)Cl)Cl
InChI
InChI=1S/C24H21Cl2N3O/c1-29-18(15-28-24(30)17-11-12-20(25)21(26)13-17)14-27-23(16-7-3-2-4-8-16)19-9-5-6-10-22(19)29/h2-13,18H,14-15H2,1H3,(H,28,30)
InChIKey
IDSQNXHIAHAUTC-UHFFFAOYSA-N
Compound name
3,4-dichloro-N-[(1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.10617 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.11345 204.2
[M+Na]+ 460.09539 213.5
[M-H]- 436.09889 211.7
[M+NH4]+ 455.13999 213.0
[M+K]+ 476.06933 209.9
[M+H-H2O]+ 420.10343 193.3
[M+HCOO]- 482.10437 213.1
[M+CH3COO]- 496.12002 212.3
[M+Na-2H]- 458.08084 205.8
[M]+ 437.10562 204.5
[M]- 437.10672 204.5
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.