CID 165677118

4-(difluoromethyl)-2-ethynylthiophene

Structural Information

Molecular Formula
C7H4F2S
SMILES
C#CC1=CC(=CS1)C(F)F
InChI
InChI=1S/C7H4F2S/c1-2-6-3-5(4-10-6)7(8)9/h1,3-4,7H
InChIKey
AYNCFDKKOWQGRW-UHFFFAOYSA-N
Compound name
4-(difluoromethyl)-2-ethynylthiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

158.00018 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.00746 129.0
[M+Na]+ 180.98940 141.0
[M-H]- 156.99290 130.0
[M+NH4]+ 176.03400 150.0
[M+K]+ 196.96334 137.4
[M+H-H2O]+ 140.99744 116.7
[M+HCOO]- 202.99838 141.4
[M+CH3COO]- 217.01403 184.0
[M+Na-2H]- 178.97485 129.1
[M]+ 157.99963 123.1
[M]- 158.00073 123.1
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

No patent data available for this compound.