CID 14122208

3-(cyanomethyl)-2,4,5-trimethylthiophene

Structural Information

Molecular Formula
C9H11NS
SMILES
CC1=C(SC(=C1CC#N)C)C
InChI
InChI=1S/C9H11NS/c1-6-7(2)11-8(3)9(6)4-5-10/h4H2,1-3H3
InChIKey
GVRRCQCZKOPGDZ-UHFFFAOYSA-N
Compound name
2-(2,4,5-trimethylthiophen-3-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

165.06122 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.06850 137.1
[M+Na]+ 188.05044 149.8
[M-H]- 164.05394 142.3
[M+NH4]+ 183.09504 159.1
[M+K]+ 204.02438 146.8
[M+H-H2O]+ 148.05848 126.1
[M+HCOO]- 210.05942 153.8
[M+CH3COO]- 224.07507 192.3
[M+Na-2H]- 186.03589 137.9
[M]+ 165.06067 136.1
[M]- 165.06177 136.1
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.