CID 512960

13950-66-8

Structural Information

Molecular Formula
C6H6N2S
SMILES
CC1=C(C(=NS1)C)C#N
InChI
InChI=1S/C6H6N2S/c1-4-6(3-7)5(2)9-8-4/h1-2H3
InChIKey
QOZDOEBUNQWUKA-UHFFFAOYSA-N
Compound name
3,5-dimethyl-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

35
Patents

138.02516 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.03244 127.8
[M+Na]+ 161.01438 140.5
[M-H]- 137.01788 131.4
[M+NH4]+ 156.05898 149.0
[M+K]+ 176.98832 138.5
[M+H-H2O]+ 121.02242 115.8
[M+HCOO]- 183.02336 144.1
[M+CH3COO]- 197.03901 185.6
[M+Na-2H]- 158.99983 130.2
[M]+ 138.02461 125.7
[M]- 138.02571 125.7
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