CID 139677428

2-chloro-5-ethynyl-1,3-difluorobenzene

Structural Information

Molecular Formula
C8H3ClF2
SMILES
C#CC1=CC(=C(C(=C1)F)Cl)F
InChI
InChI=1S/C8H3ClF2/c1-2-5-3-6(10)8(9)7(11)4-5/h1,3-4H
InChIKey
WAEFVVJPHTWNAT-UHFFFAOYSA-N
Compound name
2-chloro-5-ethynyl-1,3-difluorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

171.98914 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.99642 123.6
[M+Na]+ 194.97836 137.5
[M-H]- 170.98186 124.3
[M+NH4]+ 190.02296 143.3
[M+K]+ 210.95230 131.5
[M+H-H2O]+ 154.98640 112.5
[M+HCOO]- 216.98734 137.0
[M+CH3COO]- 231.00299 187.8
[M+Na-2H]- 192.96381 128.5
[M]+ 171.98859 118.1
[M]- 171.98969 118.1
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