CID 12565786

4-methylthiophene-3-carbonitrile

Structural Information

Molecular Formula
C6H5NS
SMILES
CC1=CSC=C1C#N
InChI
InChI=1S/C6H5NS/c1-5-3-8-4-6(5)2-7/h3-4H,1H3
InChIKey
GJMSUOPXSZFRTE-UHFFFAOYSA-N
Compound name
4-methylthiophene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

117
Patents

123.01427 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.021546 126.9
[M+Na]+ 146.003488 139.3
[M-H]- 122.006994 131.8
[M+NH4]+ 141.048093 149.8
[M+K]+ 161.977428 136.8
[M+H-H2O]+ 106.011530 115.8
[M+HCOO]- 168.012471 144.5
[M+CH3COO]- 182.028121 182.3
[M+Na-2H]- 143.988936 130.0
[M]+ 123.01372142 124.2
[M]- 123.01481858 124.2
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