CID 512473

[1]benzothieno[2,3-f]imidazo[1,2-d][1,4]thiazepine, 5,6-dihydro-9-methoxy-

Structural Information

Molecular Formula
C14H12N2OS2
SMILES
COC1=CC2=C(C=C1)SC3=C2SCCN4C3=NC=C4
InChI
InChI=1S/C14H12N2OS2/c1-17-9-2-3-11-10(8-9)12-13(19-11)14-15-4-5-16(14)6-7-18-12/h2-5,8H,6-7H2,1H3
InChIKey
RVIPLJKJVZLSJY-UHFFFAOYSA-N
Compound name
13-methoxy-9,17-dithia-3,6-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),2,4,11(16),12,14-hexaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.0391 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.04638 165.8
[M+Na]+ 311.02832 177.3
[M-H]- 287.03182 172.1
[M+NH4]+ 306.07292 186.0
[M+K]+ 327.00226 175.5
[M+H-H2O]+ 271.03636 161.8
[M+HCOO]- 333.03730 177.4
[M+CH3COO]- 347.05295 177.9
[M+Na-2H]- 309.01377 167.1
[M]+ 288.03855 169.9
[M]- 288.03965 169.9
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.