CID 3069433

84671-47-6

Structural Information

Molecular Formula
C23H20N4OS
SMILES
CN1C(CN=C(C2=CC=CC=C21)C3=CSC=C3)CNC(=O)C4=CC=C(C=C4)C#N
InChI
InChI=1S/C23H20N4OS/c1-27-19(14-26-23(28)17-8-6-16(12-24)7-9-17)13-25-22(18-10-11-29-15-18)20-4-2-3-5-21(20)27/h2-11,15,19H,13-14H2,1H3,(H,26,28)
InChIKey
SDFFZNGPXAJYLT-UHFFFAOYSA-N
Compound name
4-cyano-N-[(1-methyl-5-thiophen-3-yl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

400.13577 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.14305 197.3
[M+Na]+ 423.12499 208.5
[M+NH4]+ 418.16959 201.1
[M+K]+ 439.09893 198.4
[M-H]- 399.12849 195.7
[M+Na-2H]- 421.11044 201.7
[M]+ 400.13522 198.2
[M]- 400.13632 198.2
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