CID 512428

1-benzyl-9-methylsulfanyl-3,4-dihydro-2h-benzothiopheno[3,2-e][1,4]diazepin-5-one

Structural Information

Molecular Formula
C19H18N2OS2
SMILES
CSC1=CC2=C(C=C1)SC3=C2N(CCNC3=O)CC4=CC=CC=C4
InChI
InChI=1S/C19H18N2OS2/c1-23-14-7-8-16-15(11-14)17-18(24-16)19(22)20-9-10-21(17)12-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3,(H,20,22)
InChIKey
ZGHOBJRRNSLZTL-UHFFFAOYSA-N
Compound name
1-benzyl-9-methylsulfanyl-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.08606 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.09334 184.4
[M+Na]+ 377.07528 193.0
[M-H]- 353.07878 190.0
[M+NH4]+ 372.11988 198.2
[M+K]+ 393.04922 189.2
[M+H-H2O]+ 337.08332 178.4
[M+HCOO]- 399.08426 192.3
[M+CH3COO]- 413.09991 193.4
[M+Na-2H]- 375.06073 183.8
[M]+ 354.08551 184.0
[M]- 354.08661 184.0
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.