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

97
Patents

123.01427 Da
Monoisotopic Mass

2.0
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

No literature data available for this compound.

Patent stripe

patents stripe