CID 2320580

13458-33-8

Structural Information

Molecular Formula
C6H6N2S
SMILES
CC1=NC(=CS1)CC#N
InChI
InChI=1S/C6H6N2S/c1-5-8-6(2-3-7)4-9-5/h4H,2H2,1H3
InChIKey
RAPXHYYGOAFSEN-UHFFFAOYSA-N
Compound name
2-(2-methyl-1,3-thiazol-4-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

138.02516 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.03244 123.2
[M+Na]+ 161.01438 134.6
[M+NH4]+ 156.05898 129.1
[M+K]+ 176.98832 125.5
[M-H]- 137.01788 117.7
[M+Na-2H]- 158.99983 126.8
[M]+ 138.02461 122.8
[M]- 138.02571 122.8
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