CID 512388

Chembl318862

Structural Information

Molecular Formula
C20H20N2O2S
SMILES
CC1=CC=C(C=C1)CN2CCNC(=O)C3=C2C4=C(S3)C=CC(=C4)OC
InChI
InChI=1S/C20H20N2O2S/c1-13-3-5-14(6-4-13)12-22-10-9-21-20(23)19-18(22)16-11-15(24-2)7-8-17(16)25-19/h3-8,11H,9-10,12H2,1-2H3,(H,21,23)
InChIKey
YIEDEQLVJYSUEZ-UHFFFAOYSA-N
Compound name
9-methoxy-1-[(4-methylphenyl)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

3
Patents

352.12454 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.13182 185.4
[M+Na]+ 375.11376 194.2
[M-H]- 351.11726 191.9
[M+NH4]+ 370.15836 199.3
[M+K]+ 391.08770 191.6
[M+H-H2O]+ 335.12180 178.5
[M+HCOO]- 397.12274 198.0
[M+CH3COO]- 411.13839 195.2
[M+Na-2H]- 373.09921 185.4
[M]+ 352.12399 186.0
[M]- 352.12509 186.0
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