CID 512433

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

Structural Information

Molecular Formula
C16H18N2OS2
SMILES
CC(=C)CN1CCNC(=O)C2=C1C3=C(S2)C=CC(=C3)SC
InChI
InChI=1S/C16H18N2OS2/c1-10(2)9-18-7-6-17-16(19)15-14(18)12-8-11(20-3)4-5-13(12)21-15/h4-5,8H,1,6-7,9H2,2-3H3,(H,17,19)
InChIKey
JVKRHSAJVVFTPJ-UHFFFAOYSA-N
Compound name
1-(2-methylprop-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

318.08606 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.09334 172.7
[M+Na]+ 341.07528 180.4
[M-H]- 317.07878 175.3
[M+NH4]+ 336.11988 188.0
[M+K]+ 357.04922 177.8
[M+H-H2O]+ 301.08332 167.3
[M+HCOO]- 363.08426 178.8
[M+CH3COO]- 377.09991 181.9
[M+Na-2H]- 339.06073 170.5
[M]+ 318.08551 172.4
[M]- 318.08661 172.4
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.