CID 71587387

Methyl arctate b

Structural Information

Molecular Formula
C14H10O3S2
SMILES
CC#CC1=CC=C(S1)C2=CC=C(S2)C(=O)C(=O)OC
InChI
InChI=1S/C14H10O3S2/c1-3-4-9-5-6-10(18-9)11-7-8-12(19-11)13(15)14(16)17-2/h5-8H,1-2H3
InChIKey
ALURPXNWYGHPFR-UHFFFAOYSA-N
Compound name
methyl 2-oxo-2-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.00714 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.01442 153.8
[M+Na]+ 312.99636 164.1
[M+NH4]+ 308.04096 158.3
[M+K]+ 328.97030 155.8
[M-H]- 288.99986 148.3
[M+Na-2H]- 310.98181 155.9
[M]+ 290.00659 153.6
[M]- 290.00769 153.6
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.