CID 135742153

3-hydroxythiophene-2-carbaldehyde

Structural Information

Molecular Formula
C5H4O2S
SMILES
C1=CSC(=C1O)C=O
InChI
InChI=1S/C5H4O2S/c6-3-5-4(7)1-2-8-5/h1-3,7H
InChIKey
GQBCZPRINVZQJQ-UHFFFAOYSA-N
Compound name
3-hydroxythiophene-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

132
Patents

127.9932 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.000476 121.2
[M+Na]+ 150.982418 131.4
[M-H]- 126.985924 124.6
[M+NH4]+ 146.027023 145.3
[M+K]+ 166.956358 129.3
[M+H-H2O]+ 110.990460 117.0
[M+HCOO]- 172.991401 141.7
[M+CH3COO]- 187.007051 164.8
[M+Na-2H]- 148.967866 124.6
[M]+ 127.99265142 123.4
[M]- 127.99374858 123.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe