CID 19007447

154628-37-2

Structural Information

Molecular Formula
C11H8O3S
SMILES
COC(=O)C1=CC2=C(C=CC=C2S1)C=O
InChI
InChI=1S/C11H8O3S/c1-14-11(13)10-5-8-7(6-12)3-2-4-9(8)15-10/h2-6H,1H3
InChIKey
ZWGANGDSIFFZQN-UHFFFAOYSA-N
Compound name
methyl 4-formyl-1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

220.01941 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.02669 144.4
[M+Na]+ 243.00863 155.7
[M-H]- 219.01213 150.4
[M+NH4]+ 238.05323 166.8
[M+K]+ 258.98257 152.7
[M+H-H2O]+ 203.01667 139.5
[M+HCOO]- 265.01761 165.4
[M+CH3COO]- 279.03326 185.1
[M+Na-2H]- 240.99408 147.8
[M]+ 220.01886 151.6
[M]- 220.01996 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