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]+ 208.079076 154.8
[M+Na]+ 230.061018 163.7
[M-H]- 206.064524 158.7
[M+NH4]+ 225.105623 173.9
[M+K]+ 246.034958 161.0
[M+H-H2O]+ 190.069060 142.5
[M+HCOO]- 252.070001 168.4
[M+CH3COO]- 266.085651 197.9
[M+Na-2H]- 228.046466 152.9
[M]+ 207.07125142 152.2
[M]- 207.07234858 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.