CID 103686

52779-85-8

Structural Information

Molecular Formula
C14H11NOS
SMILES
CC(C#N)C1=CC=C(C=C1)C(=O)C2=CC=CS2
InChI
InChI=1S/C14H11NOS/c1-10(9-15)11-4-6-12(7-5-11)14(16)13-3-2-8-17-13/h2-8,10H,1H3
InChIKey
OFGUULGKDTVNML-UHFFFAOYSA-N
Compound name
2-[4-(thiophene-2-carbonyl)phenyl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

241.05614 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.063416 164.3
[M+Na]+ 264.045358 174.9
[M-H]- 240.048864 170.8
[M+NH4]+ 259.089963 182.2
[M+K]+ 280.019298 169.5
[M+H-H2O]+ 224.053400 151.3
[M+HCOO]- 286.054341 179.3
[M+CH3COO]- 300.069991 202.1
[M+Na-2H]- 262.030806 163.3
[M]+ 241.05559142 161.2
[M]- 241.05668858 161.2
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