CID 15957850

Benzo[b]cyclobuta[d]thiophene-2,2a(7bh)-dicarboxylic acid, 1-(2,5-dihydro-1h-pyrrol-1-yl)-, dimethyl ester

Structural Information

Molecular Formula
C18H17NO4S
SMILES
COC(=O)C1=C([C@@H]2[C@]1(SC3=CC=CC=C23)C(=O)OC)N4CC=CC4
InChI
InChI=1S/C18H17NO4S/c1-22-16(20)14-15(19-9-5-6-10-19)13-11-7-3-4-8-12(11)24-18(13,14)17(21)23-2/h3-8,13H,9-10H2,1-2H3/t13-,18-/m1/s1
InChIKey
JOOFCOJJOMBCNM-FZKQIMNGSA-N
Compound name
dimethyl (2aR,7bR)-1-(2,5-dihydropyrrol-1-yl)-7bH-cyclobuta[b][1]benzothiole-2,2a-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

343.08783 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.09511 177.1
[M+Na]+ 366.07705 183.6
[M-H]- 342.08055 184.6
[M+NH4]+ 361.12165 190.6
[M+K]+ 382.05099 183.8
[M+H-H2O]+ 326.08509 166.9
[M+HCOO]- 388.08603 190.8
[M+CH3COO]- 402.10168 210.5
[M+Na-2H]- 364.06250 175.8
[M]+ 343.08728 192.4
[M]- 343.08838 192.4
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.