CID 4130334

3-(3-thienyl)benzonitrile

Structural Information

Molecular Formula
C11H7NS
SMILES
C1=CC(=CC(=C1)C2=CSC=C2)C#N
InChI
InChI=1S/C11H7NS/c12-7-9-2-1-3-10(6-9)11-4-5-13-8-11/h1-6,8H
InChIKey
MKZPBPRNMKZQIT-UHFFFAOYSA-N
Compound name
3-thiophen-3-ylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

185.02992 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.037196 146.1
[M+Na]+ 208.019138 158.6
[M-H]- 184.022644 153.0
[M+NH4]+ 203.063743 166.5
[M+K]+ 223.993078 153.0
[M+H-H2O]+ 168.027180 133.8
[M+HCOO]- 230.028121 163.7
[M+CH3COO]- 244.043771 159.0
[M+Na-2H]- 206.004586 148.7
[M]+ 185.02937142 142.7
[M]- 185.03046858 142.7
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