CID 3548422

3-ethynylthiophene

Structural Information

Molecular Formula
C6H4S
SMILES
C#CC1=CSC=C1
InChI
InChI=1S/C6H4S/c1-2-6-3-4-7-5-6/h1,3-5H
InChIKey
MJHLPKWONJUCFK-UHFFFAOYSA-N
Compound name
3-ethynylthiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

732
Patents

108.00337 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 109.010646 124.2
[M+Na]+ 130.992588 136.6
[M-H]- 106.996094 127.9
[M+NH4]+ 126.037193 147.2
[M+K]+ 146.966528 133.3
[M+H-H2O]+ 91.000630 113.7
[M+HCOO]- 153.001571 139.8
[M+CH3COO]- 167.017221 174.8
[M+Na-2H]- 128.978036 127.3
[M]+ 108.00282142 120.4
[M]- 108.00391858 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