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]+ 166.068496 137.1
[M+Na]+ 188.050438 149.8
[M-H]- 164.053944 142.3
[M+NH4]+ 183.095043 159.1
[M+K]+ 204.024378 146.8
[M+H-H2O]+ 148.058480 126.1
[M+HCOO]- 210.059421 153.8
[M+CH3COO]- 224.075071 192.3
[M+Na-2H]- 186.035886 137.9
[M]+ 165.06067142 136.1
[M]- 165.06176858 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

literature stripe

Patent stripe

patents stripe