CID 54016103

3-(hydroxymethyl)thiophene-2-carbaldehyde

Structural Information

Molecular Formula
C6H6O2S
SMILES
C1=CSC(=C1CO)C=O
InChI
InChI=1S/C6H6O2S/c7-3-5-1-2-9-6(5)4-8/h1-2,4,7H,3H2
InChIKey
KVSRJDIFPXQCFK-UHFFFAOYSA-N
Compound name
3-(hydroxymethyl)thiophene-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

142.00885 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.01613 125.8
[M+Na]+ 164.99807 135.5
[M-H]- 141.00157 129.0
[M+NH4]+ 160.04267 149.3
[M+K]+ 180.97201 133.1
[M+H-H2O]+ 125.00611 121.4
[M+HCOO]- 187.00705 145.9
[M+CH3COO]- 201.02270 167.9
[M+Na-2H]- 162.98352 128.6
[M]+ 142.00830 128.3
[M]- 142.00940 128.3
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