CID 2797328

3-[(4-formylphenoxy)methyl]thiophene-2-carbonitrile

Structural Information

Molecular Formula
C13H9NO2S
SMILES
C1=CC(=CC=C1C=O)OCC2=C(SC=C2)C#N
InChI
InChI=1S/C13H9NO2S/c14-7-13-11(5-6-17-13)9-16-12-3-1-10(8-15)2-4-12/h1-6,8H,9H2
InChIKey
REEBWSYYNPPSKV-UHFFFAOYSA-N
Compound name
3-[(4-formylphenoxy)methyl]thiophene-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8858
Patents

243.0354 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.04268 149.4
[M+Na]+ 266.02462 161.9
[M+NH4]+ 261.06922 154.9
[M+K]+ 281.99856 151.6
[M-H]- 242.02812 145.8
[M+Na-2H]- 264.01007 154.4
[M]+ 243.03485 149.8
[M]- 243.03595 149.8
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