CID 512384

Chembl327954

Structural Information

Molecular Formula
C15H16N2O2S
SMILES
COC1=CC2=C(C=C1)SC3=C2N(CCNC3=O)CC=C
InChI
InChI=1S/C15H16N2O2S/c1-3-7-17-8-6-16-15(18)14-13(17)11-9-10(19-2)4-5-12(11)20-14/h3-5,9H,1,6-8H2,2H3,(H,16,18)
InChIKey
MAJHMMINPXTEPO-UHFFFAOYSA-N
Compound name
9-methoxy-1-prop-2-enyl-3,4-dihydro-2H-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

288.09326 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.10054 165.5
[M+Na]+ 311.08248 174.3
[M-H]- 287.08598 168.8
[M+NH4]+ 306.12708 181.9
[M+K]+ 327.05642 172.4
[M+H-H2O]+ 271.09052 159.4
[M+HCOO]- 333.09146 178.4
[M+CH3COO]- 347.10711 176.2
[M+Na-2H]- 309.06793 166.5
[M]+ 288.09271 165.8
[M]- 288.09381 165.8
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