CID 13597324

101010-75-7

Structural Information

Molecular Formula
C6H6N2S
SMILES
CC(C#N)C1=NC=CS1
InChI
InChI=1S/C6H6N2S/c1-5(4-7)6-8-2-3-9-6/h2-3,5H,1H3
InChIKey
DMXBCOHFUITRSM-UHFFFAOYSA-N
Compound name
2-(1,3-thiazol-2-yl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

138.02516 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.03244 130.3
[M+Na]+ 161.01438 141.2
[M-H]- 137.01788 133.2
[M+NH4]+ 156.05898 150.9
[M+K]+ 176.98832 139.5
[M+H-H2O]+ 121.02242 117.7
[M+HCOO]- 183.02336 145.6
[M+CH3COO]- 197.03901 184.4
[M+Na-2H]- 158.99983 132.8
[M]+ 138.02461 126.9
[M]- 138.02571 126.9
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