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]+ 194.06342 148.7
[M+Na]+ 216.04536 159.0
[M-H]- 192.04886 153.0
[M+NH4]+ 211.08996 168.7
[M+K]+ 232.01930 156.3
[M+H-H2O]+ 176.05340 136.8
[M+HCOO]- 238.05434 163.5
[M+CH3COO]- 252.06999 195.4
[M+Na-2H]- 214.03081 147.8
[M]+ 193.05559 146.7
[M]- 193.05669 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.