CID 543160

62159-47-1

Structural Information

Molecular Formula
C15H15NO4S
SMILES
CCOC(=O)C1=C(SC2=C1CCCC2)N3C(=O)C=CC3=O
InChI
InChI=1S/C15H15NO4S/c1-2-20-15(19)13-9-5-3-4-6-10(9)21-14(13)16-11(17)7-8-12(16)18/h7-8H,2-6H2,1H3
InChIKey
KMZFIVKQSIVDCT-UHFFFAOYSA-N
Compound name
ethyl 2-(2,5-dioxopyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

305.07217 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.07945 170.4
[M+Na]+ 328.06139 178.9
[M-H]- 304.06489 177.3
[M+NH4]+ 323.10599 189.4
[M+K]+ 344.03533 175.7
[M+H-H2O]+ 288.06943 165.0
[M+HCOO]- 350.07037 185.7
[M+CH3COO]- 364.08602 200.8
[M+Na-2H]- 326.04684 166.8
[M]+ 305.07162 173.8
[M]- 305.07272 173.8
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

patents stripe