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]+ 401.143046 206.7
[M+Na]+ 423.124988 215.3
[M-H]- 399.128494 213.3
[M+NH4]+ 418.169593 215.7
[M+K]+ 439.098928 210.4
[M+H-H2O]+ 383.133030 191.0
[M+HCOO]- 445.133971 217.4
[M+CH3COO]- 459.149621 213.1
[M+Na-2H]- 421.110436 204.3
[M]+ 400.13522142 200.3
[M]- 400.13631858 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