CID 122200654

3-formyl-1-benzothiophene-5-carboxylic acid

Structural Information

Molecular Formula
C10H6O3S
SMILES
C1=CC2=C(C=C1C(=O)O)C(=CS2)C=O
InChI
InChI=1S/C10H6O3S/c11-4-7-5-14-9-2-1-6(10(12)13)3-8(7)9/h1-5H,(H,12,13)
InChIKey
ULJMUXZWPPTHFC-UHFFFAOYSA-N
Compound name
3-formyl-1-benzothiophene-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

206.00377 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.01105 139.8
[M+Na]+ 228.99299 151.0
[M-H]- 204.99649 144.5
[M+NH4]+ 224.03759 162.0
[M+K]+ 244.96693 147.3
[M+H-H2O]+ 189.00103 135.4
[M+HCOO]- 251.00197 159.5
[M+CH3COO]- 265.01762 180.2
[M+Na-2H]- 226.97844 143.3
[M]+ 206.00322 144.8
[M]- 206.00432 144.8
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