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 206.7
[M+Na]+ 423.12499 215.3
[M-H]- 399.12849 213.3
[M+NH4]+ 418.16959 215.7
[M+K]+ 439.09893 210.4
[M+H-H2O]+ 383.13303 191.0
[M+HCOO]- 445.13397 217.4
[M+CH3COO]- 459.14962 213.1
[M+Na-2H]- 421.11044 204.3
[M]+ 400.13522 200.3
[M]- 400.13632 200.3
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