CID 66087

2-thiophenecarbonitrile

Structural Information

Molecular Formula
C5H3NS
SMILES
C1=CSC(=C1)C#N
InChI
InChI=1S/C5H3NS/c6-4-5-2-1-3-7-5/h1-3H
InChIKey
CUPOOAWTRIURFT-UHFFFAOYSA-N
Compound name
thiophene-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

4083
Patents

108.99862 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 110.005896 123.6
[M+Na]+ 131.987838 135.6
[M-H]- 107.991344 128.3
[M+NH4]+ 127.032443 146.7
[M+K]+ 147.961778 133.3
[M+H-H2O]+ 91.995880 112.3
[M+HCOO]- 153.996821 141.5
[M+CH3COO]- 168.012471 178.7
[M+Na-2H]- 129.973286 127.7
[M]+ 108.99807142 120.2
[M]- 108.99916858 120.2
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