CID 2761189

4-methylthiophene-2-carbonitrile

Structural Information

Molecular Formula
C6H5NS
SMILES
CC1=CSC(=C1)C#N
InChI
InChI=1S/C6H5NS/c1-5-2-6(3-7)8-4-5/h2,4H,1H3
InChIKey
KQMGQUQOZSZRBI-UHFFFAOYSA-N
Compound name
4-methylthiophene-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

85
Patents

123.01427 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.02155 126.9
[M+Na]+ 146.00349 139.3
[M-H]- 122.00699 131.8
[M+NH4]+ 141.04809 149.8
[M+K]+ 161.97743 136.8
[M+H-H2O]+ 106.01153 115.8
[M+HCOO]- 168.01247 144.5
[M+CH3COO]- 182.02812 182.3
[M+Na-2H]- 143.98894 130.0
[M]+ 123.01372 124.2
[M]- 123.01482 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

No literature data available for this compound.

Patent stripe

patents stripe