CID 15957849

Dimethyl (2ar,7br)-1-(azetidin-1-yl)-7bh-cyclobuta[b]benzothiophene-2,2a-dicarboxylate

Structural Information

Molecular Formula
C17H17NO4S
SMILES
COC(=O)C1=C([C@@H]2[C@]1(SC3=CC=CC=C23)C(=O)OC)N4CCC4
InChI
InChI=1S/C17H17NO4S/c1-21-15(19)13-14(18-8-5-9-18)12-10-6-3-4-7-11(10)23-17(12,13)16(20)22-2/h3-4,6-7,12H,5,8-9H2,1-2H3/t12-,17-/m1/s1
InChIKey
YZYXKPZLHQWORG-SJKOYZFVSA-N
Compound name
dimethyl (2aR,7bR)-1-(azetidin-1-yl)-7bH-cyclobuta[b][1]benzothiole-2,2a-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

331.08783 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.09511 165.6
[M+Na]+ 354.07705 168.9
[M-H]- 330.08055 171.5
[M+NH4]+ 349.12165 170.5
[M+K]+ 370.05099 172.6
[M+H-H2O]+ 314.08509 150.1
[M+HCOO]- 376.08603 175.9
[M+CH3COO]- 390.10168 216.3
[M+Na-2H]- 352.06250 165.4
[M]+ 331.08728 187.1
[M]- 331.08838 187.1
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

No patent data available for this compound.