CID 512565

Chembl316601

Structural Information

Molecular Formula
C15H18N2O2S
SMILES
CC(C)[C@H]1CNC2=C(C(=O)N1)SC3=C2C=C(C=C3)OC
InChI
InChI=1S/C15H18N2O2S/c1-8(2)11-7-16-13-10-6-9(19-3)4-5-12(10)20-14(13)15(18)17-11/h4-6,8,11,16H,7H2,1-3H3,(H,17,18)/t11-/m1/s1
InChIKey
DZYOMLSWKFHCCX-LLVKDONJSA-N
Compound name
(3S)-9-methoxy-3-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

290.1089 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.11618 165.7
[M+Na]+ 313.09812 173.4
[M-H]- 289.10162 167.8
[M+NH4]+ 308.14272 181.3
[M+K]+ 329.07206 172.1
[M+H-H2O]+ 273.10616 160.1
[M+HCOO]- 335.10710 176.1
[M+CH3COO]- 349.12275 175.6
[M+Na-2H]- 311.08357 165.5
[M]+ 290.10835 164.5
[M]- 290.10945 164.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe