CID 512403

Schembl6314267

Structural Information

Molecular Formula
C15H18N2O2S
SMILES
CCCN1CCNC(=O)C2=C1C3=C(S2)C=CC(=C3)OC
InChI
InChI=1S/C15H18N2O2S/c1-3-7-17-8-6-16-15(18)14-13(17)11-9-10(19-2)4-5-12(11)20-14/h4-5,9H,3,6-8H2,1-2H3,(H,16,18)
InChIKey
VAGZJNBDEPJWOW-UHFFFAOYSA-N
Compound name
9-methoxy-1-propyl-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

3
Patents

290.1089 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.11618 165.9
[M+Na]+ 313.09812 174.4
[M-H]- 289.10162 169.2
[M+NH4]+ 308.14272 182.3
[M+K]+ 329.07206 173.1
[M+H-H2O]+ 273.10616 159.7
[M+HCOO]- 335.10710 178.6
[M+CH3COO]- 349.12275 176.5
[M+Na-2H]- 311.08357 166.9
[M]+ 290.10835 166.9
[M]- 290.10945 166.9
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.