CID 89337607

2-ethynyl-1,3-difluoro-5-methylbenzene

Structural Information

Molecular Formula
C9H6F2
SMILES
CC1=CC(=C(C(=C1)F)C#C)F
InChI
InChI=1S/C9H6F2/c1-3-7-8(10)4-6(2)5-9(7)11/h1,4-5H,2H3
InChIKey
UZBMAQXFGBNXPF-UHFFFAOYSA-N
Compound name
2-ethynyl-1,3-difluoro-5-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

152.04376 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.05104 123.0
[M+Na]+ 175.03298 135.6
[M-H]- 151.03648 123.7
[M+NH4]+ 170.07758 142.5
[M+K]+ 191.00692 131.3
[M+H-H2O]+ 135.04102 110.9
[M+HCOO]- 197.04196 140.1
[M+CH3COO]- 211.05761 187.1
[M+Na-2H]- 173.01843 127.7
[M]+ 152.04321 116.0
[M]- 152.04431 116.0
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