CID 4130333

4-(3-thienyl)benzonitrile

Structural Information

Molecular Formula
C11H7NS
SMILES
C1=CC(=CC=C1C#N)C2=CSC=C2
InChI
InChI=1S/C11H7NS/c12-7-9-1-3-10(4-2-9)11-5-6-13-8-11/h1-6,8H
InChIKey
GRAMVGQZHXAXHP-UHFFFAOYSA-N
Compound name
4-thiophen-3-ylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
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

literature stripe

Patent stripe

patents stripe