CID 5246258

2-ethynylthiophene

Structural Information

Molecular Formula
C6H4S
SMILES
C#CC1=CC=CS1
InChI
InChI=1S/C6H4S/c1-2-6-4-3-5-7-6/h1,3-5H
InChIKey
LWISLHRIEATKTM-UHFFFAOYSA-N
Compound name
2-ethynylthiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1503
Patents

108.00337 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 109.01065 124.2
[M+Na]+ 130.99259 136.6
[M-H]- 106.99609 127.9
[M+NH4]+ 126.03719 147.2
[M+K]+ 146.96653 133.3
[M+H-H2O]+ 91.000630 113.7
[M+HCOO]- 153.00157 139.8
[M+CH3COO]- 167.01722 174.8
[M+Na-2H]- 128.97804 127.3
[M]+ 108.00282 120.4
[M]- 108.00392 120.4
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