CID 68135

3-thiophenecarboxaldehyde

Structural Information

Molecular Formula
C5H4OS
SMILES
C1=CSC=C1C=O
InChI
InChI=1S/C5H4OS/c6-3-5-1-2-7-4-5/h1-4H
InChIKey
RBIGKSZIQCTIJF-UHFFFAOYSA-N
Compound name
thiophene-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

16
References

8504
Patents

111.99828 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.00556 117.9
[M+Na]+ 134.98750 127.9
[M-H]- 110.99100 122.5
[M+NH4]+ 130.03210 143.2
[M+K]+ 150.96144 126.4
[M+H-H2O]+ 94.995540 113.5
[M+HCOO]- 156.99648 139.7
[M+CH3COO]- 171.01213 164.5
[M+Na-2H]- 132.97295 122.3
[M]+ 111.99773 120.2
[M]- 111.99883 120.2
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