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 159.9
[M+Na]+ 266.02462 172.1
[M-H]- 242.02812 166.7
[M+NH4]+ 261.06922 178.1
[M+K]+ 281.99856 166.7
[M+H-H2O]+ 226.03266 147.1
[M+HCOO]- 288.03360 177.4
[M+CH3COO]- 302.04925 200.7
[M+Na-2H]- 264.01007 161.0
[M]+ 243.03485 159.2
[M]- 243.03595 159.2
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