CID 74231

3-thiophenecarbonitrile

Structural Information

Molecular Formula
C5H3NS
SMILES
C1=CSC=C1C#N
InChI
InChI=1S/C5H3NS/c6-3-5-1-2-7-4-5/h1-2,4H
InChIKey
GSXCEVHRIVLFJV-UHFFFAOYSA-N
Compound name
thiophene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3441
Patents

108.99862 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 110.00590 123.6
[M+Na]+ 131.98784 135.6
[M-H]- 107.99134 128.3
[M+NH4]+ 127.03244 146.7
[M+K]+ 147.96178 133.3
[M+H-H2O]+ 91.995880 112.3
[M+HCOO]- 153.99682 141.5
[M+CH3COO]- 168.01247 178.7
[M+Na-2H]- 129.97329 127.7
[M]+ 108.99807 120.2
[M]- 108.99917 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