CID 61646873

4-methyl-2-(thiophene-3-carbonyl)pentanenitrile

Structural Information

Molecular Formula
C11H13NOS
SMILES
CC(C)CC(C#N)C(=O)C1=CSC=C1
InChI
InChI=1S/C11H13NOS/c1-8(2)5-10(6-12)11(13)9-3-4-14-7-9/h3-4,7-8,10H,5H2,1-2H3
InChIKey
RKRATYRFYSLMEB-UHFFFAOYSA-N
Compound name
4-methyl-2-(thiophene-3-carbonyl)pentanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

207.0718 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.07908 154.8
[M+Na]+ 230.06102 163.7
[M-H]- 206.06452 158.7
[M+NH4]+ 225.10562 173.9
[M+K]+ 246.03496 161.0
[M+H-H2O]+ 190.06906 142.5
[M+HCOO]- 252.07000 168.4
[M+CH3COO]- 266.08565 197.9
[M+Na-2H]- 228.04647 152.9
[M]+ 207.07125 152.2
[M]- 207.07235 152.2
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.