CID 43670521

2-(3-methylthiophene-2-carbonyl)butanenitrile

Structural Information

Molecular Formula
C10H11NOS
SMILES
CCC(C#N)C(=O)C1=C(C=CS1)C
InChI
InChI=1S/C10H11NOS/c1-3-8(6-11)9(12)10-7(2)4-5-13-10/h4-5,8H,3H2,1-2H3
InChIKey
OPRYCDTXDZOLAL-UHFFFAOYSA-N
Compound name
2-(3-methylthiophene-2-carbonyl)butanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

193.05614 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.063416 148.7
[M+Na]+ 216.045358 159.0
[M-H]- 192.048864 153.0
[M+NH4]+ 211.089963 168.7
[M+K]+ 232.019298 156.3
[M+H-H2O]+ 176.053400 136.8
[M+HCOO]- 238.054341 163.5
[M+CH3COO]- 252.069991 195.4
[M+Na-2H]- 214.030806 147.8
[M]+ 193.05559142 146.7
[M]- 193.05668858 146.7
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.