CID 512435

1-(3-methylbut-2-enyl)-9-methylsulfanyl-3,4-dihydro-2h-benzothiopheno[3,2-e][1,4]diazepin-5-one

Structural Information

Molecular Formula
C17H20N2OS2
SMILES
CC(=CCN1CCNC(=O)C2=C1C3=C(S2)C=CC(=C3)SC)C
InChI
InChI=1S/C17H20N2OS2/c1-11(2)6-8-19-9-7-18-17(20)16-15(19)13-10-12(21-3)4-5-14(13)22-16/h4-6,10H,7-9H2,1-3H3,(H,18,20)
InChIKey
VMXFNGSJMSWEEN-UHFFFAOYSA-N
Compound name
1-(3-methylbut-2-enyl)-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

332.1017 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.10898 176.9
[M+Na]+ 355.09092 184.3
[M-H]- 331.09442 179.4
[M+NH4]+ 350.13552 191.7
[M+K]+ 371.06486 181.4
[M+H-H2O]+ 315.09896 171.4
[M+HCOO]- 377.09990 182.8
[M+CH3COO]- 391.11555 185.7
[M+Na-2H]- 353.07637 174.3
[M]+ 332.10115 176.9
[M]- 332.10225 176.9
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.