CID 84762501

2-(4-methylthiophen-3-yl)acetonitrile

Structural Information

Molecular Formula
C7H7NS
SMILES
CC1=CSC=C1CC#N
InChI
InChI=1S/C7H7NS/c1-6-4-9-5-7(6)2-3-8/h4-5H,2H2,1H3
InChIKey
BBMOHQPSNBYDPK-UHFFFAOYSA-N
Compound name
2-(4-methylthiophen-3-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

137.02992 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.037196 130.8
[M+Na]+ 160.019138 142.8
[M-H]- 136.022644 135.6
[M+NH4]+ 155.063743 153.2
[M+K]+ 175.993078 140.1
[M+H-H2O]+ 120.027180 119.5
[M+HCOO]- 182.028121 148.1
[M+CH3COO]- 196.043771 185.0
[M+Na-2H]- 158.004586 133.5
[M]+ 137.02937142 128.4
[M]- 137.03046858 128.4
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

patents stripe