CID 12280051

3-formylthiophene-2-carboxylic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
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

literature stripe

Patent stripe

patents stripe