CID 512389

Chembl316841

Structural Information

Molecular Formula
C20H20N2O3S
SMILES
COC1=CC2=C(C=C1)SC3=C2N(CCNC3=O)CC4=CC(=CC=C4)OC
InChI
InChI=1S/C20H20N2O3S/c1-24-14-5-3-4-13(10-14)12-22-9-8-21-20(23)19-18(22)16-11-15(25-2)6-7-17(16)26-19/h3-7,10-11H,8-9,12H2,1-2H3,(H,21,23)
InChIKey
KBTNDRYEFDZUNS-UHFFFAOYSA-N
Compound name
9-methoxy-1-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

368.11948 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.12676 188.4
[M+Na]+ 391.10870 196.9
[M-H]- 367.11220 194.9
[M+NH4]+ 386.15330 201.5
[M+K]+ 407.08264 195.0
[M+H-H2O]+ 351.11674 181.3
[M+HCOO]- 413.11768 201.2
[M+CH3COO]- 427.13333 198.0
[M+Na-2H]- 389.09415 188.6
[M]+ 368.11893 190.3
[M]- 368.12003 190.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe