CID 131397706

2090500-83-5

Structural Information

Molecular Formula
C12H10O3S
SMILES
CC1=C(SC2=C1C=C(C=C2)C(=O)OC)C=O
InChI
InChI=1S/C12H10O3S/c1-7-9-5-8(12(14)15-2)3-4-10(9)16-11(7)6-13/h3-6H,1-2H3
InChIKey
ONEQIDLMPUPWLM-UHFFFAOYSA-N
Compound name
methyl 2-formyl-3-methyl-1-benzothiophene-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.03506 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.042336 148.3
[M+Na]+ 257.024278 159.9
[M-H]- 233.027784 154.4
[M+NH4]+ 252.068883 170.4
[M+K]+ 272.998218 156.7
[M+H-H2O]+ 217.032320 143.4
[M+HCOO]- 279.033261 168.8
[M+CH3COO]- 293.048911 189.3
[M+Na-2H]- 255.009726 150.5
[M]+ 234.03451142 156.1
[M]- 234.03560858 156.1
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

No patent data available for this compound.