CID 11622334

4-ethynyl-2-methyl-1,3-thiazole

Structural Information

Molecular Formula
C6H5NS
SMILES
CC1=NC(=CS1)C#C
InChI
InChI=1S/C6H5NS/c1-3-6-4-8-5(2)7-6/h1,4H,2H3
InChIKey
FYWOKPLZXCNQSZ-UHFFFAOYSA-N
Compound name
4-ethynyl-2-methyl-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

104
Patents

123.01427 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.02155 124.9
[M+Na]+ 146.00349 137.5
[M-H]- 122.00699 127.1
[M+NH4]+ 141.04809 146.2
[M+K]+ 161.97743 134.7
[M+H-H2O]+ 106.01153 113.5
[M+HCOO]- 168.01247 139.2
[M+CH3COO]- 182.02812 178.0
[M+Na-2H]- 143.98894 127.2
[M]+ 123.01372 121.6
[M]- 123.01482 121.6
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