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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.