CID 137963886

2228153-34-0

Structural Information

Molecular Formula
C11H8O4S
SMILES
COC(=O)C1=C2C=C(SC2=CC=C1)C(=O)O
InChI
InChI=1S/C11H8O4S/c1-15-11(14)6-3-2-4-8-7(6)5-9(16-8)10(12)13/h2-5H,1H3,(H,12,13)
InChIKey
UZMZJQNQJIGNEV-UHFFFAOYSA-N
Compound name
4-methoxycarbonyl-1-benzothiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.01433 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.02161 148.1
[M+Na]+ 259.00355 158.3
[M-H]- 235.00705 152.6
[M+NH4]+ 254.04815 168.9
[M+K]+ 274.97749 155.5
[M+H-H2O]+ 219.01159 143.4
[M+HCOO]- 281.01253 166.7
[M+CH3COO]- 295.02818 185.6
[M+Na-2H]- 256.98900 150.2
[M]+ 236.01378 154.2
[M]- 236.01488 154.2
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.