CID 461195

Pd-146626

Structural Information

Molecular Formula
C12H11NO2S2
SMILES
COC1=CC2=C(C=C1)SC3=C2SCCNC3=O
InChI
InChI=1S/C12H11NO2S2/c1-15-7-2-3-9-8(6-7)10-11(17-9)12(14)13-4-5-16-10/h2-3,6H,4-5H2,1H3,(H,13,14)
InChIKey
KGMSYXGSYGEHIS-UHFFFAOYSA-N
Compound name
9-methoxy-3,4-dihydro-2H-[1]benzothiolo[2,3-f][1,4]thiazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

22
Patents

265.02313 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.03041 157.3
[M+Na]+ 288.01235 165.7
[M-H]- 264.01585 161.5
[M+NH4]+ 283.05695 175.6
[M+K]+ 303.98629 164.5
[M+H-H2O]+ 248.02039 153.4
[M+HCOO]- 310.02133 166.9
[M+CH3COO]- 324.03698 168.4
[M+Na-2H]- 285.99780 158.7
[M]+ 265.02258 157.5
[M]- 265.02368 157.5
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