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]+ 180.04776 145.7
[M+Na]+ 202.02970 155.6
[M-H]- 178.03320 149.8
[M+NH4]+ 197.07430 165.9
[M+K]+ 218.00364 153.0
[M+H-H2O]+ 162.03774 133.6
[M+HCOO]- 224.03868 160.8
[M+CH3COO]- 238.05433 191.7
[M+Na-2H]- 200.01515 145.7
[M]+ 179.03993 143.0
[M]- 179.04103 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.