CID 85832530

530144-81-1

Structural Information

Molecular Formula
C11H8O3S
SMILES
COC(=O)C1=CC2=C(C=C1)SC=C2C=O
InChI
InChI=1S/C11H8O3S/c1-14-11(13)7-2-3-10-9(4-7)8(5-12)6-15-10/h2-6H,1H3
InChIKey
SXNIZWJNOZKDST-UHFFFAOYSA-N
Compound name
methyl 3-formyl-1-benzothiophene-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

220.01941 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.026686 144.4
[M+Na]+ 243.008628 155.7
[M-H]- 219.012134 150.4
[M+NH4]+ 238.053233 166.8
[M+K]+ 258.982568 152.7
[M+H-H2O]+ 203.016670 139.5
[M+HCOO]- 265.017611 165.4
[M+CH3COO]- 279.033261 185.1
[M+Na-2H]- 240.994076 147.8
[M]+ 220.01886142 151.6
[M]- 220.01995858 151.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe