CID 57213360

4-ethynyl-2-methylthiophene

Structural Information

Molecular Formula
C7H6S
SMILES
CC1=CC(=CS1)C#C
InChI
InChI=1S/C7H6S/c1-3-7-4-6(2)8-5-7/h1,4-5H,2H3
InChIKey
PEYAJWYHEIAICJ-UHFFFAOYSA-N
Compound name
4-ethynyl-2-methylthiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

122.01902 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 123.02630 127.3
[M+Na]+ 145.00824 140.0
[M-H]- 121.01174 131.2
[M+NH4]+ 140.05284 150.1
[M+K]+ 160.98218 136.5
[M+H-H2O]+ 105.01628 116.9
[M+HCOO]- 167.01722 142.6
[M+CH3COO]- 181.03287 178.4
[M+Na-2H]- 142.99369 129.4
[M]+ 122.01847 124.1
[M]- 122.01957 124.1
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

patents stripe