CID 512442

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

Structural Information

Molecular Formula
C17H22N2OS2
SMILES
CCCCN1CCNC(=O)C2=C1C3=C(S2)C=CC(=C3)SCC
InChI
InChI=1S/C17H22N2OS2/c1-3-5-9-19-10-8-18-17(20)16-15(19)13-11-12(21-4-2)6-7-14(13)22-16/h6-7,11H,3-5,8-10H2,1-2H3,(H,18,20)
InChIKey
QYXSBXKMPDCZMF-UHFFFAOYSA-N
Compound name
1-butyl-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

334.11737 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.12465 177.3
[M+Na]+ 357.10659 184.7
[M-H]- 333.11009 179.6
[M+NH4]+ 352.15119 192.1
[M+K]+ 373.08053 181.8
[M+H-H2O]+ 317.11463 171.4
[M+HCOO]- 379.11557 184.0
[M+CH3COO]- 393.13122 186.1
[M+Na-2H]- 355.09204 175.4
[M]+ 334.11682 178.4
[M]- 334.11792 178.4
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.