CID 512472

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

Structural Information

Molecular Formula
C13H11N3OS2
SMILES
COC1=CC2=C(C=C1)SC3=C2SCCN4C3=NN=C4
InChI
InChI=1S/C13H11N3OS2/c1-17-8-2-3-10-9(6-8)11-12(19-10)13-15-14-7-16(13)4-5-18-11/h2-3,6-7H,4-5H2,1H3
InChIKey
RJTPSTLBWRWMMZ-UHFFFAOYSA-N
Compound name
13-methoxy-9,17-dithia-3,4,6-triazatetracyclo[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

289.03436 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.04164 164.3
[M+Na]+ 312.02358 176.5
[M-H]- 288.02708 169.6
[M+NH4]+ 307.06818 183.2
[M+K]+ 327.99752 174.8
[M+H-H2O]+ 272.03162 159.3
[M+HCOO]- 334.03256 175.1
[M+CH3COO]- 348.04821 176.2
[M+Na-2H]- 310.00903 165.8
[M]+ 289.03381 168.5
[M]- 289.03491 168.5
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.