CID 3069441

84671-58-9

Structural Information

Molecular Formula
C23H19ClN4OS
SMILES
CN1C(CN=C(C2=CC=CC=C21)C3=CC=C(S3)Cl)CNC(=O)C4=CC=C(C=C4)C#N
InChI
InChI=1S/C23H19ClN4OS/c1-28-17(14-27-23(29)16-8-6-15(12-25)7-9-16)13-26-22(20-10-11-21(24)30-20)18-4-2-3-5-19(18)28/h2-11,17H,13-14H2,1H3,(H,27,29)
InChIKey
HWUDVNGQIJCVKC-UHFFFAOYSA-N
Compound name
N-[[5-(5-chlorothiophen-2-yl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-4-cyanobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.0968 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.10408 201.3
[M+Na]+ 457.08602 213.4
[M+NH4]+ 452.13062 205.3
[M+K]+ 473.05996 202.8
[M-H]- 433.08952 199.8
[M+Na-2H]- 455.07147 205.6
[M]+ 434.09625 202.7
[M]- 434.09735 202.7
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.