CID 512412

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

Structural Information

Molecular Formula
C17H22N2O3S
SMILES
CC(C)CN1CCNC(=O)C2=C1C3=C(S2)C=CC(=C3)OCOC
InChI
InChI=1S/C17H22N2O3S/c1-11(2)9-19-7-6-18-17(20)16-15(19)13-8-12(22-10-21-3)4-5-14(13)23-16/h4-5,8,11H,6-7,9-10H2,1-3H3,(H,18,20)
InChIKey
GDRJNWFGFIAPPV-UHFFFAOYSA-N
Compound name
9-(methoxymethoxy)-1-(2-methylpropyl)-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

334.1351 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.14238 176.9
[M+Na]+ 357.12432 183.9
[M-H]- 333.12782 180.0
[M+NH4]+ 352.16892 191.4
[M+K]+ 373.09826 183.6
[M+H-H2O]+ 317.13236 170.5
[M+HCOO]- 379.13330 188.2
[M+CH3COO]- 393.14895 186.5
[M+Na-2H]- 355.10977 176.4
[M]+ 334.13455 179.3
[M]- 334.13565 179.3
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.