CID 43157328

2-methyl-3-oxo-3-(thiophen-3-yl)propanenitrile

Structural Information

Molecular Formula
C8H7NOS
SMILES
CC(C#N)C(=O)C1=CSC=C1
InChI
InChI=1S/C8H7NOS/c1-6(4-9)8(10)7-2-3-11-5-7/h2-3,5-6H,1H3
InChIKey
XEMNBVRYBCEAHU-UHFFFAOYSA-N
Compound name
2-methyl-3-oxo-3-thiophen-3-ylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

165.02484 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.03212 141.8
[M+Na]+ 188.01406 152.1
[M-H]- 164.01756 146.0
[M+NH4]+ 183.05866 162.5
[M+K]+ 203.98800 149.7
[M+H-H2O]+ 148.02210 129.9
[M+HCOO]- 210.02304 157.1
[M+CH3COO]- 224.03869 189.1
[M+Na-2H]- 185.99951 142.2
[M]+ 165.02429 138.8
[M]- 165.02539 138.8
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.