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 181.0
[M+Na]+ 312.99636 194.2
[M-H]- 288.99986 187.8
[M+NH4]+ 308.04096 199.3
[M+K]+ 328.97030 188.7
[M+H-H2O]+ 273.00440 169.8
[M+HCOO]- 335.00534 191.4
[M+CH3COO]- 349.02099 202.2
[M+Na-2H]- 310.98181 175.6
[M]+ 290.00659 182.5
[M]- 290.00769 182.5
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.