CID 165818554

3,5-dichloro-2-ethynylthiophene

Structural Information

Molecular Formula
C6H2Cl2S
SMILES
C#CC1=C(C=C(S1)Cl)Cl
InChI
InChI=1S/C6H2Cl2S/c1-2-5-4(7)3-6(8)9-5/h1,3H
InChIKey
UFLPQEUJYJWSFU-UHFFFAOYSA-N
Compound name
3,5-dichloro-2-ethynylthiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

175.92543 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.93271 135.8
[M+Na]+ 198.91465 150.7
[M-H]- 174.91815 139.6
[M+NH4]+ 193.95925 157.9
[M+K]+ 214.88859 144.1
[M+H-H2O]+ 158.92269 127.4
[M+HCOO]- 220.92363 142.7
[M+CH3COO]- 234.93928 149.1
[M+Na-2H]- 196.90010 136.6
[M]+ 175.92488 134.8
[M]- 175.92598 134.8
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.