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

9521
Patents

243.0354 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.042676 159.9
[M+Na]+ 266.024618 172.1
[M-H]- 242.028124 166.7
[M+NH4]+ 261.069223 178.1
[M+K]+ 281.998558 166.7
[M+H-H2O]+ 226.032660 147.1
[M+HCOO]- 288.033601 177.4
[M+CH3COO]- 302.049251 200.7
[M+Na-2H]- 264.010066 161.0
[M]+ 243.03485142 159.2
[M]- 243.03594858 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