CID 512426

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

Structural Information

Molecular Formula
C16H20N2OS2
SMILES
CCCCN1CCNC(=O)C2=C1C3=C(S2)C=CC(=C3)SC
InChI
InChI=1S/C16H20N2OS2/c1-3-4-8-18-9-7-17-16(19)15-14(18)12-10-11(20-2)5-6-13(12)21-15/h5-6,10H,3-4,7-9H2,1-2H3,(H,17,19)
InChIKey
VGSGQLNMSMBEEB-UHFFFAOYSA-N
Compound name
1-butyl-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

320.1017 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.10898 173.3
[M+Na]+ 343.09092 181.1
[M-H]- 319.09442 175.8
[M+NH4]+ 338.13552 188.7
[M+K]+ 359.06486 178.4
[M+H-H2O]+ 303.09896 167.6
[M+HCOO]- 365.09990 180.3
[M+CH3COO]- 379.11555 182.6
[M+Na-2H]- 341.07637 171.9
[M]+ 320.10115 174.1
[M]- 320.10225 174.1
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.