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]+ 166.032116 141.8
[M+Na]+ 188.014058 152.1
[M-H]- 164.017564 146.0
[M+NH4]+ 183.058663 162.5
[M+K]+ 203.987998 149.7
[M+H-H2O]+ 148.022100 129.9
[M+HCOO]- 210.023041 157.1
[M+CH3COO]- 224.038691 189.1
[M+Na-2H]- 185.999506 142.2
[M]+ 165.02429142 138.8
[M]- 165.02538858 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.