CID 43670509

2-(thiophene-3-carbonyl)butanenitrile

Structural Information

Molecular Formula
C9H9NOS
SMILES
CCC(C#N)C(=O)C1=CSC=C1
InChI
InChI=1S/C9H9NOS/c1-2-7(5-10)9(11)8-3-4-12-6-8/h3-4,6-7H,2H2,1H3
InChIKey
YGJFXIXFSCZHAI-UHFFFAOYSA-N
Compound name
2-(thiophene-3-carbonyl)butanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

179.04048 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.047756 145.7
[M+Na]+ 202.029698 155.6
[M-H]- 178.033204 149.8
[M+NH4]+ 197.074303 165.9
[M+K]+ 218.003638 153.0
[M+H-H2O]+ 162.037740 133.6
[M+HCOO]- 224.038681 160.8
[M+CH3COO]- 238.054331 191.7
[M+Na-2H]- 200.015146 145.7
[M]+ 179.03993142 143.0
[M]- 179.04102858 143.0
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

No patent data available for this compound.