CID 312733

5-methylthiophene-2-carbonitrile

Structural Information

Molecular Formula
C6H5NS
SMILES
CC1=CC=C(S1)C#N
InChI
InChI=1S/C6H5NS/c1-5-2-3-6(4-7)8-5/h2-3H,1H3
InChIKey
RBQRZWYCXAXPIN-UHFFFAOYSA-N
Compound name
5-methylthiophene-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

411
Patents

123.01427 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.02155 119.2
[M+Na]+ 146.00349 130.8
[M+NH4]+ 141.04809 125.9
[M+K]+ 161.97743 121.6
[M-H]- 122.00699 114.5
[M+Na-2H]- 143.98894 123.3
[M]+ 123.01372 119.2
[M]- 123.01482 119.2
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