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

18
Patents

185.02992 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.03720 146.1
[M+Na]+ 208.01914 158.6
[M-H]- 184.02264 153.0
[M+NH4]+ 203.06374 166.5
[M+K]+ 223.99308 153.0
[M+H-H2O]+ 168.02718 133.8
[M+HCOO]- 230.02812 163.7
[M+CH3COO]- 244.04377 159.0
[M+Na-2H]- 206.00459 148.7
[M]+ 185.02937 142.7
[M]- 185.03047 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