CID 818883

5-formylthiophene-3-carboxylic acid

Structural Information

Molecular Formula
C6H4O3S
SMILES
C1=C(SC=C1C(=O)O)C=O
InChI
InChI=1S/C6H4O3S/c7-2-5-1-4(3-10-5)6(8)9/h1-3H,(H,8,9)
InChIKey
DZWLJMCEXWXWRY-UHFFFAOYSA-N
Compound name
5-formylthiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

211
Patents

155.98811 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.99539 128.7
[M+Na]+ 178.97733 138.2
[M-H]- 154.98083 132.0
[M+NH4]+ 174.02193 151.4
[M+K]+ 194.95127 136.2
[M+H-H2O]+ 138.98537 124.2
[M+HCOO]- 200.98631 148.2
[M+CH3COO]- 215.00196 169.8
[M+Na-2H]- 176.96278 130.5
[M]+ 155.98756 131.3
[M]- 155.98866 131.3
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