CID 512411

2-[(1-isobutyl-5-oxo-3,4-dihydro-2h-benzothiopheno[3,2-e][1,4]diazepin-9-yl)oxy]acetonitrile

Structural Information

Molecular Formula
C17H19N3O2S
SMILES
CC(C)CN1CCNC(=O)C2=C1C3=C(S2)C=CC(=C3)OCC#N
InChI
InChI=1S/C17H19N3O2S/c1-11(2)10-20-7-6-19-17(21)16-15(20)13-9-12(22-8-5-18)3-4-14(13)23-16/h3-4,9,11H,6-8,10H2,1-2H3,(H,19,21)
InChIKey
FGNZHMMPZAQZGL-UHFFFAOYSA-N
Compound name
2-[[1-(2-methylpropyl)-5-oxo-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-9-yl]oxy]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.1198 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.12708 179.6
[M+Na]+ 352.10902 189.2
[M-H]- 328.11252 182.0
[M+NH4]+ 347.15362 192.7
[M+K]+ 368.08296 186.1
[M+H-H2O]+ 312.11706 166.8
[M+HCOO]- 374.11800 188.0
[M+CH3COO]- 388.13365 187.7
[M+Na-2H]- 350.09447 178.7
[M]+ 329.11925 175.6
[M]- 329.12035 175.6
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.