CID 512407

4-[(9-ethoxy-5-oxo-3,4-dihydro-2h-benzothiopheno[3,2-e][1,4]diazepin-1-yl)methyl]benzonitrile

Structural Information

Molecular Formula
C21H19N3O2S
SMILES
CCOC1=CC2=C(C=C1)SC3=C2N(CCNC3=O)CC4=CC=C(C=C4)C#N
InChI
InChI=1S/C21H19N3O2S/c1-2-26-16-7-8-18-17(11-16)19-20(27-18)21(25)23-9-10-24(19)13-15-5-3-14(12-22)4-6-15/h3-8,11H,2,9-10,13H2,1H3,(H,23,25)
InChIKey
QOQAWFGUGGRFKX-UHFFFAOYSA-N
Compound name
4-[(9-ethoxy-5-oxo-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-1-yl)methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.1198 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.12708 196.9
[M+Na]+ 400.10902 207.6
[M-H]- 376.11252 201.5
[M+NH4]+ 395.15362 208.1
[M+K]+ 416.08296 202.0
[M+H-H2O]+ 360.11706 183.3
[M+HCOO]- 422.11800 206.1
[M+CH3COO]- 436.13365 204.3
[M+Na-2H]- 398.09447 195.8
[M]+ 377.11925 192.5
[M]- 377.12035 192.5
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.