CID 512415

Schembl6311684

Structural Information

Molecular Formula
C20H19N3O3S
SMILES
CC(=O)N1CCN(C2=C(C1=O)SC3=C2C=C(C=C3)OC)CC4=CN=CC=C4
InChI
InChI=1S/C20H19N3O3S/c1-13(24)23-9-8-22(12-14-4-3-7-21-11-14)18-16-10-15(26-2)5-6-17(16)27-19(18)20(23)25/h3-7,10-11H,8-9,12H2,1-2H3
InChIKey
RYJZXZVXQFSIPY-UHFFFAOYSA-N
Compound name
4-acetyl-9-methoxy-1-(pyridin-3-ylmethyl)-2,3-dihydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

381.11472 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.12200 191.5
[M+Na]+ 404.10394 200.5
[M-H]- 380.10744 198.1
[M+NH4]+ 399.14854 203.3
[M+K]+ 420.07788 199.2
[M+H-H2O]+ 364.11198 183.0
[M+HCOO]- 426.11292 203.6
[M+CH3COO]- 440.12857 200.9
[M+Na-2H]- 402.08939 191.0
[M]+ 381.11417 194.2
[M]- 381.11527 194.2
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

No patent data available for this compound.