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 212.7
[M+Na]+ 457.08602 223.3
[M-H]- 433.08952 219.5
[M+NH4]+ 452.13062 221.8
[M+K]+ 473.05996 217.7
[M+H-H2O]+ 417.09406 197.1
[M+HCOO]- 479.09500 219.7
[M+CH3COO]- 493.11065 219.2
[M+Na-2H]- 455.07147 209.5
[M]+ 434.09625 208.6
[M]- 434.09735 208.6
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.