CID 15957851

Benzo[b]cyclobuta[d]thiophene-2,2a(7bh)-dicarboxylic acid, 1-(dimethylamino)-5-methoxy-, dimethyl ester

Structural Information

Molecular Formula
C17H19NO5S
SMILES
CN(C)C1=C([C@]2([C@@H]1C3=C(S2)C=C(C=C3)OC)C(=O)OC)C(=O)OC
InChI
InChI=1S/C17H19NO5S/c1-18(2)14-12-10-7-6-9(21-3)8-11(10)24-17(12,16(20)23-5)13(14)15(19)22-4/h6-8,12H,1-5H3/t12-,17-/m1/s1
InChIKey
LDISZEJAWWNHFL-SJKOYZFVSA-N
Compound name
dimethyl (2aR,7bR)-1-(dimethylamino)-5-methoxy-7bH-cyclobuta[b][1]benzothiole-2,2a-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

349.0984 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.10568 179.3
[M+Na]+ 372.08762 184.7
[M-H]- 348.09112 185.6
[M+NH4]+ 367.13222 192.3
[M+K]+ 388.06156 187.3
[M+H-H2O]+ 332.09566 168.5
[M+HCOO]- 394.09660 194.3
[M+CH3COO]- 408.11225 219.9
[M+Na-2H]- 370.07307 179.2
[M]+ 349.09785 198.4
[M]- 349.09895 198.4
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.