CID 512441

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

Structural Information

Molecular Formula
C20H20N2OS2
SMILES
CCSC1=CC2=C(C=C1)SC3=C2N(CCNC3=O)CC4=CC=CC=C4
InChI
InChI=1S/C20H20N2OS2/c1-2-24-15-8-9-17-16(12-15)18-19(25-17)20(23)21-10-11-22(18)13-14-6-4-3-5-7-14/h3-9,12H,2,10-11,13H2,1H3,(H,21,23)
InChIKey
QFZOIPBPBGSPED-UHFFFAOYSA-N
Compound name
1-benzyl-9-ethylsulfanyl-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

368.1017 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.10898 188.3
[M+Na]+ 391.09092 196.4
[M-H]- 367.09442 193.8
[M+NH4]+ 386.13552 201.6
[M+K]+ 407.06486 192.5
[M+H-H2O]+ 351.09896 182.1
[M+HCOO]- 413.09990 195.9
[M+CH3COO]- 427.11555 196.9
[M+Na-2H]- 389.07637 187.3
[M]+ 368.10115 188.2
[M]- 368.10225 188.2
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.