CID 2463121

2,5-dihydrothiophene-3-carbaldehyde

Structural Information

Molecular Formula
C5H6OS
SMILES
C1C=C(CS1)C=O
InChI
InChI=1S/C5H6OS/c6-3-5-1-2-7-4-5/h1,3H,2,4H2
InChIKey
PZWOFHNNNQBUOF-UHFFFAOYSA-N
Compound name
2,5-dihydrothiophene-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

114.01394 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.02122 119.9
[M+Na]+ 137.00316 128.7
[M-H]- 113.00666 124.1
[M+NH4]+ 132.04776 145.0
[M+K]+ 152.97710 127.5
[M+H-H2O]+ 97.011200 115.4
[M+HCOO]- 159.01214 140.2
[M+CH3COO]- 173.02779 164.9
[M+Na-2H]- 134.98861 123.3
[M]+ 114.01339 120.7
[M]- 114.01449 120.7
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