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

17
Patents

137.02992 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.03720 130.8
[M+Na]+ 160.01914 142.8
[M-H]- 136.02264 135.6
[M+NH4]+ 155.06374 153.2
[M+K]+ 175.99308 140.1
[M+H-H2O]+ 120.02718 119.5
[M+HCOO]- 182.02812 148.1
[M+CH3COO]- 196.04377 185.0
[M+Na-2H]- 158.00459 133.5
[M]+ 137.02937 128.4
[M]- 137.03047 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