CID 5272214

51445-63-7

Structural Information

Molecular Formula
C6H4O2S
SMILES
C1=CSC(=C1)C(=O)C=O
InChI
InChI=1S/C6H4O2S/c7-4-5(8)6-2-1-3-9-6/h1-4H
InChIKey
DBVGLIZLQMRBMY-UHFFFAOYSA-N
Compound name
2-oxo-2-thiophen-2-ylacetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

995
Patents

139.9932 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.00048 125.8
[M+Na]+ 162.98242 135.1
[M-H]- 138.98592 130.3
[M+NH4]+ 158.02702 149.7
[M+K]+ 178.95636 133.6
[M+H-H2O]+ 122.99046 121.0
[M+HCOO]- 184.99140 146.6
[M+CH3COO]- 199.00705 169.3
[M+Na-2H]- 160.96787 128.5
[M]+ 139.99265 128.5
[M]- 139.99375 128.5
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