CID 512422

1-isobutyl-4-methyl-9-methylsulfanyl-2,3-dihydrobenzothiopheno[3,2-e][1,4]diazepin-5-one

Structural Information

Molecular Formula
C17H22N2OS2
SMILES
CC(C)CN1CCN(C(=O)C2=C1C3=C(S2)C=CC(=C3)SC)C
InChI
InChI=1S/C17H22N2OS2/c1-11(2)10-19-8-7-18(3)17(20)16-15(19)13-9-12(21-4)5-6-14(13)22-16/h5-6,9,11H,7-8,10H2,1-4H3
InChIKey
MVHBURAXWFNLLT-UHFFFAOYSA-N
Compound name
4-methyl-1-(2-methylpropyl)-9-methylsulfanyl-2,3-dihydro-[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

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.12465 176.5
[M+Na]+ 357.10659 184.7
[M-H]- 333.11009 180.6
[M+NH4]+ 352.15119 192.2
[M+K]+ 373.08053 183.2
[M+H-H2O]+ 317.11463 170.8
[M+HCOO]- 379.11557 183.5
[M+CH3COO]- 393.13122 186.2
[M+Na-2H]- 355.09204 173.7
[M]+ 334.11682 179.2
[M]- 334.11792 179.2
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.